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Bruce Forbes Milne. Completed the Doutoramento in PhD Chemistry in 2003 by University of Aberdeen, Doutoramento in Chemistry in 2003 by University of Aberdeen School of Natural and Computing Sciences and Bacharelato in BSc (Hons) Chemistry in 1998 by University of Aberdeen. Is Researcher in Universidade de Coimbra Centro de Física and Invited Assistant Professor in University of Aberdeen. Published 55 articles in journals. Has 1 section(s) of books. Participated in 29 event(s). Has received 1 awards and/or honors. Participates and/or participated as Invited Scientist Fellow in 1 project(s), Post-doc in 2 project(s), Post-doc Fellow in 1 project(s), Research Fellow in 1 project(s) and Researcher in 1 project(s). Works in the area(s) of Exact Sciences with emphasis on Chemical Sciences, Exact Sciences with emphasis on Chemical Sciences with emphasis on Physical Chemistry, Exact Sciences with emphasis on Physical Sciences with emphasis on Condensed Matter Physics, Exact Sciences with emphasis on Physical Sciences with emphasis on Molecular Physics, Natural sciences with emphasis on Biological Sciences and Exact Sciences with emphasis on Computer and Information Sciences with emphasis on Computer Sciences. In their professional activities interacted with 260 collaborator(s) co-authorship of scientific papers. In his curriculum Ciência Vitae the most frequent terms in the context of scientific, technological and artistic-cultural output are: Oxyluciferin; Photoinduced dissociation; Isotope labeling; DFT calculations; Bioluminescence; Scrambling; Chelate complexes; Organotin compounds; Crystallography; Estertin compounds; Ab initio calculations; Density functional theory; Carbonate; Tyrosinase; benzoxathiol-2-one; hydrogen bonds; Hirshfeld surface; crystal structure; Alkylation; Asymmetric catalysis; Microwave synthesis; Thiazolidine; Computational studies; Rotomer; Conformation; Hydrogen bonding; ab initio calculations; Estertin; compounds; Copper; density functional theory; Oxygen; copper salens; cytotoxic activity; antimicrobial activity; NMR studies; ligand geometry optimization; COVID-19; Mpro inhibitors; Computational design; Rapid screening; Bismuth carbide; Clusters; Relativistic; Spectroscopy; Bonding; .
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Identification

Personal identification

Full name
Bruce Forbes Milne

Citation names

  • Milne, Bruce F.

Author identifiers

Ciência ID
9D15-7262-8516
ORCID iD
0000-0002-5522-4808

Addresses

  • Department of Chemistry, Meston Building, Meston Walk, AB24 3UE, Aberdeen, Aberdeenshire, United Kingdom (Professional)

Websites

Knowledge fields

  • Exact Sciences - Chemical Sciences
  • Exact Sciences - Chemical Sciences - Physical Chemistry
  • Exact Sciences - Physical Sciences - Condensed Matter Physics
  • Exact Sciences - Physical Sciences - Molecular Physics
  • Natural sciences - Biological Sciences
  • Exact Sciences - Computer and Information Sciences - Computer Sciences

Languages

Language Speaking Reading Writing Listening Peer-review
Scottish (Mother tongue)
English Advanced (C1) Advanced (C1) Advanced (C1) Advanced (C1)
Portuguese Upper intermediate (B2) Intermediate (B1) Elementary (A2) Upper intermediate (B2)
Gaélico Elementary (A2) Elementary (A2) Elementary (A2) Elementary (A2)
Education
Degree Classification
2013 - 2013
Concluded
 Yambo hands-on tutorial on electronic and optical excitations (Curso médio)
École Polytechnique Fédérale de Lausanne, Switzerland
1998 - 2003
Concluded
 PhD Chemistry (Doutoramento)
University of Aberdeen, United Kingdom
"Theoretical strudies of cyclic octapeptides from the marine ascidian Liccoclinum patella" (THESIS/DISSERTATION)
 PhD
2003
Concluded
 Chemistry (Doutoramento)
University of Aberdeen School of Natural and Computing Sciences, United Kingdom
"Theoretical studies of cyclic octapeptides from the marine ascidian Lissoclinum patella" (THESIS/DISSERTATION)
 PhD
1994 - 1998
Concluded
 BSc (Hons) Chemistry (Bacharelato)
University of Aberdeen, United Kingdom
 2.1
1998
Concluded
 General Chemistry (Especialização pós-bacharelato)
University of Aberdeen School of Natural and Computing Sciences, United Kingdom
"A Synthetic Route to 1,3-Alkylpyridinium Salts" (THESIS/DISSERTATION)
 BSc (Hons) 2.1
Affiliation

Science

Category
Host institution 		Employer
2023/10/16 - Current Researcher (Research) University of Aberdeen, United Kingdom
University of Aberdeen, United Kingdom
2018/10/01 - 2021/08/31 Researcher (Research) Universidade de Coimbra Centro de Física, Portugal
Universidade de Coimbra Centro de Física, Portugal
2017/09/01 - 2018/08/31 Researcher (Research) Universidade de Coimbra Centro de Química de Coimbra, Portugal
2008/06/01 - 2016/06/01 Researcher (Research) Universidade de Coimbra Centro de Física, Portugal
2007/09/01 - 2008/06/01 Contracted Researcher (Research) Aquapharm Biodiscovery Ltd., United Kingdom
2007 - 2008 Contracted Researcher (Research) Lytix Biopharma AS, Norway
2004 - 2007 Postdoc (Research) Universidade do Porto Faculdade de Farmácia, Portugal
2002 - 2004 Research Assistant (Research) TauRx Therapeutics Ltd., United Kingdom
University of Aberdeen, United Kingdom
2001 - 2002 Research Assistant (Research) University of Aberdeen Rowett Institute of Nutrition and Health, United Kingdom

Teaching in Higher Education

Category
Host institution 		Employer
2021/09/01 - 2023/10/15 Invited Assistant Professor (University Teacher) University of Aberdeen, United Kingdom
University of Aberdeen College of Physical Sciences, United Kingdom
2021/09/01 - 2023/08/31 Invited Assistant Professor (University Teacher) Universidade de Coimbra Departamento de Física, Portugal
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal

Others

Category
Host institution 		Employer
1991/09/02 - 1993/08/31 Trainee laboratory technician (pharmacology research) University of Aberdeen Division of Applied Medicine, United Kingdom
Projects

Grant

Designation Funders
2022/02/16 - Current Cyclic peptides as potential inhibitors of SARS-COV-2 main protease
2021.09804.CPCA
Principal investigator
Universidade de Coimbra Centro de Física, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2020/01/01 - Current National research center: CFisUC, University of Coimbra, Portugal.
UIDP/04564/2020
Universidade de Coimbra Centro de Física, Portugal
Ongoing
2020/01/01 - Current National research center: CFisUC, University of Coimbra, Portugal.
UIDB/04564/2020
Universidade de Coimbra Centro de Física, Portugal
Ongoing
2014 - Current LHC-ABS - The optical absorption spectra of a real Light Harvesting Complex from first-principles: the spinach case
2013081486
Invited Scientist Fellow
Universidad del País Vasco, Spain

Donostia International Physics Center, Spain
Partnership for Advanced Computing In Europe
2018/10/01 - 2021/08/31 High-throughput ab-initio inverse design of materials
POCI-01-0145-FEDER- 032229
Researcher
Universidade de Coimbra Centro de Física, Portugal
Concluded
2018 - 2019 National research center: CFisUC, University of Coimbra, Portugal.
UID/FIS04564/2019
 Fundação para a Ciência e a Tecnologia
2016/01/01 - 2018/12/31 National research center: CFisUC, University of Coimbra, Portugal.
UID/FIS04564/2016
Universidade de Coimbra Centro de Física, Portugal
Concluded
2017/09/01 - 2018/08/31 Materiais e Tecnologias Industriais Sustentáveis (MATIS)
CENTRO-01-0145-FEDER-000014
Post-doc
Universidade de Coimbra Centro de Química de Coimbra, Portugal
Ongoing
2008 - 2013 Estudo de Propriedades Ópticas Não Lineares de Materiais Orgânicos
PTDC/FIS/103587/2008/
Post-doc
Universidade de Coimbra Centro de Física, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2004/10/01 - 2007 Computational studies of biologically active xanthone derivatives: development of QSAR and mechanistic models of antitumor activities
info:eu-repo/grantAgreement/FCT/SFRH/SFRH2%FBPD2%F178302%F2004/PT
Post-doc Fellow
Fundação para a Ciência e a Tecnologia
Concluded

Contract

Designation Funders
2015/05/01 - 2016/08/01 Employment contract in public functions (public contest: CONT_DOUT/11/UC/611/10153/15/2008)
CONT_DOUT/11/UC/405/10150/18/2008
Research Fellow
Fundação para a Ciência e a Tecnologia
Outputs

Publications

Book chapter
  1. Milne, Bruce. "Modeling Soft Supramolecular Nanostructures by Molecular Simulations". edited by Alexander Vakhrushev. IntechOpen, 2018.
    10.5772/intechopen.74939
Conference abstract
  1. Milne, Bruce F.. "Enhancing organic nonlinear optics with late group 15 substitutions". Paper presented in Methods and Applications in Computational Chemistry , Coimbra, Portugal, Coimbra, 2017.
  2. Milne, Bruce F.. "Investigation of colour tuning in firefly bioluminescence". Paper presented in DFT@PT, Coimbra, Portugal, Coimbra, 2011.
Conference paper
  1. Stockett, M.H.; HoumØller, J.; Kjær, C.; Milne, B.F.; Musbat, L.; Rubio, A.; Toker, Y.; Nielsen, S.B.. "Action spectroscopy of chlorophyll and other coordination complexes.". 2015.
    10.1088/1742-6596/635/11/112015
  2. Manuela Ramos Silva; Pedro Sidonio P Silva; Bruce Milne; Laura CJ Pereira; Jose Antonio Paixao. "Antiferromagnetic exchange interactions in a Cu (II) alternated chain.". 2012.
    10.1107/S0108767312095475
  3. Claudia Cardoso; Bruce Milne; Fernando Nogueira. "Nonlinear optical properties of polychlorotriphenylmethyl radicals: a computational study". 2011.
Conference poster
  1. Joelle Mergola-Greef; Bruce F. Milne; Marcel Jaspars. "Downstream processing and structure confirmation of chemoenzymatically produced macrocycles". 2023.
  2. Joelle Mergola-Greef; Bruce F. Milne. "First-principles study of electronic and optical properties in 1-dimensional oligomeric derivatives of telomestatin". 2023.
  3. Bruce Milne. "Heavy atom NLO enhancement in group 15 organometallics". 2013.
  4. Milne, Bruce F.. "Heavy atom NLO enhancement in group 15 organometallics". Paper presented in EuCheMS20 Organometallic Chemistry Conference , St. Andrews, Scotland, 2013.
  5. Milne, Bruce F.; Cardoso, C.; Jaspars, M.; Nogueira, F.. "Marine natural products: a new source of novel chromophores for nonlinear optics". Paper presented in Gordon Research Conference – Marine Natural Products , Ventura, California, USA, 2012.
  6. Silva, M. R.; Silva, P. S. P.; Milne, Bruce F.; Pereira, L. C.; Paixão, J. A.. "Antiferromagnetic exchange interactions in a Cu(II) alternated chain". Paper presented in 27th European Crystallographic Meeting, Bergen, Norway, 2012.
  7. Manuela Ramos Silva; Pedro Sidonio P Silva; Bruce Milne; Laura C.J. Pereira; Jose Antonio Paixao. "Antiferromagnetic Exchange interaction in a Cu(II) alternated chain". 2012.
  8. Bruce Milne. "Marine natural products: a new source of novel chromophores for nonlinear optics". 2012.
  9. Milne, Bruce F.; Stochkel, K.; Brondsted Nielsen, Steen; Nogueira, F.. "Gas phase spectroscopy of the firefly luciferin anion: comparison of experiment with TDDFT predictions". Paper presented in Faraday Discussions 150 "Frontiers in Spectroscopy" , Basel, Switzerland, 2011.
  10. Cardoso, C.; Milne, Bruce F.; Nogueira, F.. "Nonlinear optical properties of polychlorotriphenylmethyl radicals: a computational study". Paper presented in March Meeting of the American Physical Society , Dallas, Texas, USA, 2011.
  11. Bruce Milne; Kristian Støchkel; Steen Brøndsted Nielsen; Fernando Nogueira. "Gas phase spectroscopy of the firefly luciferin anion". 2011.
  12. Milne, Bruce F.; Cruz, P. J.; Brito, R. M. M.; Stochkel, K.; Brondsted Nielsen, Steen. "Spectroscopic and TD-DFT studies of solvent effects on the firefly luciferin anion. 1. Gas and aqueous phases". Paper presented in First Principles Quantum Chemistry: from Elementary Reactions to Enzymes. Bad Herrenalb, Germany, 2010.
  13. Milne, Bruce F.; Cruz, P. J.; Brito, R. M. M.. "Spectroscopic and TD-DFT studies of solvent effects on the firefly luciferin anion. 2. Binary water:methanol solvents". Paper presented in First Principles Quantum Chemistry: from Elementary Reactions to Enzymes . Bad Herrenalb, Germany, 2010.
  14. Bruce Milne; Pedro J. Cruz; Rui M. M. Brito. "Spectroscopic and TD-DFT studies of solvent effects on the firefly luciferin anion. 2. Binary water:methanol solvents". 2010.
  15. Bruce Milne; Pedro J. Cruz; Rui M. M. Brito; Kristian Støchkel; Steen Brøndsted Nielsen. "Spectroscopic and TD-DFT studies of solvent effects on the firefly luciferin anion. 1. Gas and aqueous phases". 2010.
  16. Milne, Bruce F.; Marques, M.A.L.; Nogueira, F.. "Fragment molecular orbital studies of luciferase from the Japanese firefly Luciola cruciata". Paper presented in Gordon Research Conference – Time-Dependent Density Functional Theory , Colby-Sawyer College, New London, NH, USA, 2009.
  17. Milne, Bruce F.; Marques, M.A.L.; Nogueira, F.. "Fragment molecular orbital studies of luciferase from the Japanese firefly Luciola cruciata". Paper presented in Computational Nanoscience (MC9) Symposium, 42nd IUPAC Congress , Glasgow, Scotland, 2009.
  18. Milne, Bruce F.; Abdel-Mageed, W.M.; Jaspars, M.. "Time-dependent DFT for elucidation of stereochemistry: dermacozine E, a natural product from the Mariana Trench". Paper presented in Natural Products Symposium, 42nd IUPAC Congress , Glasgow, Scotland, 2009.
  19. Milne, Bruce F.; Abdel-Mageed, W.M.; Jaspars, M.. "Time-dependent DFT for elucidation of stereochemistry: dermacozine E, a natural product from the Mariana Trench". Paper presented in 14th ETSF Workshop on Electronic Excitations , Evora, Portugal, 2009.
  20. Milne, Bruce F.; Marques, M.A.L.; Nogueira, F.. "Fragment molecular orbital studies of luciferase from the Japanese firefly Luciola cruciata". Paper presented in 14th ETSF Workshop on Electronic Excitations , Evora, Portugal, 2009.
  21. Cai, D.J.; Marques, M.A.L.; Milne, Bruce F.; Nogueira, F.. "Bio-heteroJunction effect on fluorescence origin and efficiency improvement of firefly chromophores". Paper presented in Gordon Research Conference - Time-Dependent Density Functional Theory , Colby-Sawyer College, New London, NH, USA, 2009.
  22. Duanjun Cai; Bruce Milne; Miguel A. L. Marques; Fernando Nogueira. "Bio-HeteroJunction Effect Origin and Efficiency Improvement of Firefly Chromophores". 2009.
  23. Bruce Milne; Miguel A. L. Marques; Fernando Nogueira. "Fragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata". 2009.
  24. Bruce Milne; Wael M. Abdel-Mageed; Marcel Jaspars. "Time-Dependent DFT for Elucidation of Stereochemistry: Dermacozine E, a Natural Product from the Mariana Trench". 2009.
  25. Bruce Milne; Wael M. Abdel-Mageed; Marcel Jaspars. "Time-Dependent DFT for Elucidation of Stereochemistry: Dermacozine E, a Natural Product from the Mariana Trench". 2009.
  26. Bruce Milne; Miguel A. L. Marques; Fernando Nogueira. "Fragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata". 2009.
  27. Bruce Milne; Miguel A. L. Marques; Fernando Nogueira. "Fragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata". 2009.
  28. Wright, S.; Raab, A.; Tabudravu, J.N.; Feldmann, J.; Long, P.F.; Battershill, C.; Dunlap, W.C.; Milne, Bruce F.; Jaspars, M.. "Metal-chelation in ascidians: The direct identification of a eudistomin-iron complex in Eudistoma gilboviride extract using parallel LC-ICPMS/ESMS". Paper presented in Gordon Research Conference – Marine Natural Products , Ventura, California, USA, 2008.
  29. Abdel-Mageed, Wael M.; Jaspars, Marcel; Goodfellow, M.; Bull, A.T.; Horikoshi, K.; Milne, Bruce F.. "New heteroatomatic compounds from the deep". Paper presented in 7th Joint Meeting of AFERP, ASP, GA, PSE & SIF , Athens, Greece, 2008.
  30. S. H. Wright; Andrea Raab; Jioji Tabudravu; Jörg Feldmann; Paul F. Long; Chris Battershill; Walter C. Dunlap; Bruce Milne; Marcel Jaspars. "Metal-Chelation in Ascidians: The Direct Identification of a Eudistomin-Iron Complex in Eudistoma gilboviride Extract Using Parallel LC-ICPMS/ESMS". 2008.
  31. Wael M. Abdel-Mageed; Marcel Jaspars; Michael Goodfellow; Alan T. Bull; Koki Horikoshi; Bruce Milne. "New Heteroatomatic Compounds from the Deep". 2008.
  32. Milne, Bruce F.; Palmeira, A.; Sousa, E.; Pinto, M. M. M.. "Computational design of xanthone derivatives showing enhanced binding affinity for estrone sulphatase". Paper presented in 7th Portuguese National Meeting of Organic Chemistry (ORGLIST Symposium: Computers at the Frontiers of Organic Chemistry), Lisbon, Portugal, 2007.
  33. Krupp, E.M.; Milne, Bruce F.; Blumlein, K.; Meharg, A.A.; Feldmann, J.. "Determination of mercury binding molecules using HPLC coupled simultaneously to ICP-MS and ES-MS". Paper presented in European Winter conference on Plasma Spectrochemistry , Taormina, Sicily, 2007.
  34. Milne, Bruce F.. "Two parameter classifier for prediction of PKC-¿ modulating behaviour of xanthones". Paper presented in 7th Portuguese National Meeting of Organic Chemistry (ORGLIST Symposium: Computers at the Frontiers of Organic Chemistry), Lisbon, Portugal, 2007.
  35. Bruce Milne; Andreia Palmeira; Emília Sousa; M. M. M. Pinto. "Computational Design of Xanthone Derivatives Showing Enhanced Binding Affinity for Estrone Sulphatase". 2007.
  36. Eva Maria Krupp; Bruce Milne; Katharina Bluemlein; andy meharg; Jörg Feldmann. "Determination of Mercury Binding Molecules using HPLC Coupled Simultaneously to ICP-MS and ES-MS". 2007.
  37. Milne, Bruce F.; Pinto, M. M. M.. "Computational investigation of the mechanism of modulation of protein kinase C activity by xanthone derivatives". Paper presented in The 3rd Brazilian Symposium on Medicinal Chemistry – BrazMedChem2006 , Sa~o Pedro, Brazil, 2006.
  38. Bruce Milne; M. M. M. Pinto. "Computational Investigation of the Mechanism of Modulation of Protein Kinase C Activity by Xanthone Derivatives". 2006.
  39. Jaspars, Marcel; Morris, Linda A.; Milne, Bruce F.; Kettenes-van den Bosch, J.J.; Versluis, K.; Thomson, G.S.. "Potential ecological roles of Lissoclinum patella metabolites". Paper presented in Gordon Research Conference - Inorganic Reaction Mechanisms, 2001.
  40. Marcel Jaspars; Linda Morris; Bruce Milne; J. J. Kettenes-van den Bosch; K Versluis; Gary S. Thompson. "Potential Ecological Roles of Lissoclinum patella Metabolites". 2001.
  41. Jaspars, Marcel; Morris, Linda A.; Milne, Bruce F.; Robertson, P. K. J.; Tait, D. J. K.. "Redox properties of the patellamides: dicopper complexing modified cyclic octapeptides isolated from the seasquirt Lissoclinum patella". Paper presented in International Conference on Coordination Chemistry , Edinburgh, Scotland, UK, 2000.
  42. Milne, Bruce F.; Morris, Linda A.; Jaspars, Marcel. "H-Bond mediated folding of natural & model patellamides - modified cyclic octapeptides from Lissoclinum patella". Paper presented in Gordon Research Conference - Marine Natural Products, Ventura, California, USA, 2000.
  43. Bruce Milne; Linda Morris; Marcel Jaspars. "H-Bond Mediated Folding of Natural & Model Patellamides - Modified Cyclic Octapeptides from Lissoclinum Patella". 2000.
  44. Linda Morris; Bruce Milne; Marcel Jaspars. "Redox Properties of the Patellamides: Dicopper Complexing Modified Cyclic Octapeptides Isolated from the Seasquirt Lissoclinum patella". 2000.
  45. Morris, L.A.; Milne, Bruce F.; Jaspars, Marcel. "Conformational studies on free and Cu(II) bound patellamide C". Paper presented in 2nd Euroconference on Marine Natural Products , Santiago de Compostela, Spain, 1999.
  46. Morris, Linda A.; Milne, Bruce F.; Jaspars, Marcel. "Conformational studies on free and Cu(II) bound patellamide C". Paper presented in Biodiversity: A Source of New Leads for the Pharmaceutical and Agrochemical Industries , St. Andrews, Scotland, UK, 1999.
  47. Linda Morris; Bruce Milne; Marcel Jaspars. "Conformational Studies on Free and Cu(II) Bound Patellamide C". 1999.
  48. Linda Morris; Bruce Milne; Marcel Jaspars. "Conformational Studies on Free and Cu(II) Bound Patellamide C". 1999.
Journal article
  1. Melissa L. Boby; Daren Fearon; Matteo Ferla; Mihajlo Filep; Lizbe Koekemoer; Matthew C Robinson; John Chodera; et al. "Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors". Science 382 6671 (2023): http://dx.doi.org/10.1126/science.abo7201.
    10.1126/science.abo7201
  2. Mallique Qader; Larry L Mweetwa; Teppo Rämä; Bathini Thissera; Bruce F. Milne; Usama R Abdelmohsen; Raha Orfali; et al. "Discovery and structural assignment of (S)-sydosine from amphipod-derived Aspergillus sydowii MBC15-11F through HRMS, advanced Mosher and molecular modelling analyses". Journal of Applied Microbiology 134 8 (2023): https://abdn.elsevierpure.com/en/publications/6b7b99e2-f4c3-4718-aa44-06101e333468.
    10.1093/jambio/lxad158
  3. Ahlam Haj Hasan; Gagan Preet; Bruce Forbes Milne; Rainer Ebel; Marcel Jaspars. "Arabinofuranosyl Thymine Derivatives—Potential Candidates against Cowpox Virus: A Computational Screening Study". International Journal of Molecular Sciences (2023): https://doi.org/10.3390/ijms24021751.
    10.3390/ijms24021751
  4. Oluwatofunmilayo A. Diyaolu; Gagan Preet; Adeshola A. Fagbemi; F Annang; Guiomar Pérez-Moreno; Cristina Bosch-Navarrete; Olusoji O. Adebisi; et al. "Antiparasitic Activities of Compounds Isolated from Aspergillus fumigatus Strain Discovered in Northcentral Nigeria". Antibiotics 12 1 (2023): https://abdn.elsevierpure.com/en/publications/ebdd689c-0200-4a1e-9559-221a6a55d590.
    10.3390/antibiotics12010109
  5. Joëlle Mérgola-Greef; Bruce Forbes Milne. "First-principles study of electronic and optical properties in 1-dimensional oligomeric derivatives of telomestatin". Physical Chemistry Chemical Physics (2023): http://dx.doi.org/10.1039/d3cp01140b.
    10.1039/d3cp01140b
  6. Gagan Preet; Emmanuel T. Oluwabusola; Bruce Forbes Milne; Rainer Ebel; Marcel Jaspars. "Computational Repurposing of Mitoxantrone-Related Structures against Monkeypox Virus: A Molecular Docking and 3D Pharmacophore Study". International Journal of Molecular Sciences (2022): https://doi.org/10.3390/ijms232214287.
    10.3390/ijms232214287
  7. Bruce Milne. "A ribosomally synthesised and post-translationally modified peptide containing a ß-enamino acid and a macrocyclic motif". Nature Communications 13 1 (2022): http://dx.doi.org/10.1038/s41467-022-32774-3.
    10.1038/s41467-022-32774-3
  8. Jansen, J.; Reimer, K.C.; Nagai, J.S.; Varghese, F.S.; Overheul, G.J.; de Beer, M.; Roverts, R.; et al. "SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids". Cell Stem Cell 29 2 (2022): 217-231.e8. http://www.scopus.com/inward/record.url?eid=2-s2.0-85123016842&partnerID=MN8TOARS.
    10.1016/j.stem.2021.12.010
  9. "Mutactimycin AP, a New Mutactimycin Isolated from an Actinobacteria from the Atacama Desert". Molecules (2022): https://www.mdpi.com/1420-3049/27/21/7185.
    10.3390/molecules27217185
  10. Milne, Bruce F.. "First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters". Computational and Theoretical Chemistry 1204 (2021): 113372-113372. https://www.sciencedirect.com/science/article/pii/S2210271X21002309.
    https://doi.org/10.1016/j.comptc.2021.113372
  11. Silva, Jaime; Milne, Bruce F.; Nogueira, Fernando. "On the Single Wall Carbon Nanotube Surface Plasmon Stability". EPJ Web of Conferences 233 (2020): 05009. http://dx.doi.org/10.1051/epjconf/202023305009.
    Open access • Published • 10.1051/epjconf/202023305009
  12. Jaime Silva; Bruce F Milne; Fernando Nogueira. "Field-dependent electrical properties of carbon nanotubes from first-principles: negative differential conductance, current oscillations and molecular sensing". Journal of Physics: Condensed Matter (2020): https://doi.org/10.1088/1361-648X/ab5f47.
    10.1088/1361-648X/ab5f47
  13. Milne, Bruce F.. "Synthesis, Characterization and Evaluation of the Antibacterial and Antitumor Activity of HalogenatedSalen Copper (II) Complexes derived from Camphoric Acid". Applied Organometallic Chemistry n/a n/a (2020): e5569-e5569. https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.5569.
    10.1002/aoc.5569
  14. Mohannad Idress; Bruce Milne; gary Thompson; Laurent Trembleau; Marcel Jaspars; Wael Houssen. "Structure-Based Design, Synthesis and Bioactivity of a New Anti-TNFa Cyclopeptide". Molecules (2020): https://www.mdpi.com/1420-3049/25/4/922.
    10.3390/molecules25040922
  15. Milne, Bruce F.. "MS Dereplication for Rapid Discovery of Structurally New or Novel Natural Products". Marine Drugs (2020): http://dx.doi.org/10.3390/md18010040.
    10.3390/md18010040
  16. María Rosa Preciado-Rivas; Duncan John Mowbray; Keenan Lyon; Ask Hjorth Larsen; Bruce Forbes Milne. "Optical excitations of chlorophyll a and b monomers and dimers". The Journal of Chemical Physics (2019): https://doi.org/10.1063/1.5121721.
    10.1063/1.5121721
  17. Tabudravu, Jioji N.; Pellissier, Léonie; Smith, Alan James; Subko, Karolina; Autréau, Caroline; Feussner, Klaus; Hardy, David; et al. "LC-HRMS-Database Screening Metrics for Rapid Prioritization of Samples to Accelerate the Discovery of Structurally New Natural Products". Journal of Natural Products (2019): http://dx.doi.org/10.1021/acs.jnatprod.8b00575.
    Published • 10.1021/acs.jnatprod.8b00575
  18. Cova TF; Milne BF; Pais AACC. "Host flexibility and space filling in supramolecular complexation of cyclodextrins: A free-energy-oriented approach.". Carbohydrate polymers (2018): http://europepmc.org/abstract/med/30446123.
    10.1016/j.carbpol.2018.10.009
  19. Jaime Silva; Bruce F. Milne; Fernando Nogueira. "Theoretical Investigation of Single-Molecule Sensing Using Nanotube-Enhanced Circular Dichroism". The Journal of Physical Chemistry A (2018): https://doi.org/10.1021/acs.jpca.8b03676.
    10.1021/acs.jpca.8b03676
  20. Tânia F. G. G. Cova; Bruce F. Milne; Sandra C. C. Nunes; Alberto A. C. C. Pais. "Drastic Stabilization of Junction Nodes in Supramolecular Structures Based on Host–Guest Complexes". Macromolecules (2018): https://doi.org/10.1021/acs.macromol.8b00154.
    10.1021/acs.macromol.8b00154
  21. Milne, Bruce. "Different mol­ecular conformations in the crystal structures of three 5-nitro­imidazolyl derivatives". Acta Crystallographica Section E 74 3 (2018): 380-384. https://doi.org/10.1107/S2056989018002876.
    10.1107/S2056989018002876
  22. Milne, Bruce. "Chiral thiazolidines in the enantioselective ethylation of aldehydes: An experimental and computational study". Journal of Organometallic Chemistry 878 (2018): 1-10. http://www.sciencedirect.com/science/article/pii/S0022328X18307691.
    https://doi.org/10.1016/j.jorganchem.2018.09.027
  23. Eva C. Sonnenschein; Marc Stierhof; Stephan Goralczyk; Floriane M. Vabre; Leonie Pellissier; Kine Østnes Hanssen; Mercedes de la Cruz; et al. "Pseudochelin A, a siderophore of Pseudoalteromonas piscicida S2040". Tetrahedron 73 18 (2017): 2633-2637. https://doi.org/10.1016%2Fj.tet.2017.03.051.
    10.1016/j.tet.2017.03.051
  24. Bruce F. Milne; Christina Kjaer; Jørgen Houmøller; Mark H. Stockett; Yoni Toker; Angel Rubio; Steen Brøndsted Nielsen. "On the Exciton Coupling between Two Chlorophyll Pigments in the Absence of a Protein Environment: Intrinsic Effects Revealed by Theory and Experiment". Angewandte Chemie International Edition 55 21 (2016): 6248-6251. https://doi.org/10.1002/anie.201601979.
    10.1002/anie.201601979
  25. Silva, M.R.; Milne, B.; Coutinho, J.T.; Pereira, L.C.J.; Martín-Ramos, P.; Pereira Da Silva, P.S.; Martín-Gil, J.. "Structural, magnetic and optical properties of two concomitant molecular crystals". Solid State Sciences 53 (2016): 37-43. http://www.scopus.com/inward/record.url?eid=2-s2.0-84955510576&partnerID=MN8TOARS.
    10.1016/j.solidstatesciences.2015.12.023
  26. Milne, Bruce. "Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands". Journal of Luminescence (2015): http://www.sciencedirect.com/science/article/pii/S0022231315000964.
    10.1016/j.jlumin.2015.02.024
  27. Stockett, Mark H.; Musbat, Lihi; Kjaer, Christina; Houmoller, Jorgen; Toker, Yoni; Rubio, Angel; Milne, Bruce F.; Brondsted Nielsen, Steen. "The Soret absorption band of isolated chlorophyll a and b tagged with quaternary ammonium ions". Phys. Chem. Chem. Phys. (2015): ---. http://dx.doi.org/10.1039/C5CP01513H.
    10.1039/C5CP01513H
  28. Milne, Bruce. "Resonant-Convergent PCM Response Theory for the Calculation of Second Harmonic Generation in Makaluvamines A-V; Pyrroloiminoquinone Marine Natural Products from Poriferans of Genus Zyzzya". Journal of Physical Chemistry A (2015):
    10.1021/jp5102362
  29. Milne, Bruce F.. "Insights into colour-tuning of chlorophyll optical response in green plants". Phys. Chem. Chem. Phys. (2015): ---. http://dx.doi.org/10.1039/C5CP03392F.
    10.1039/C5CP03392F
  30. Milne, Bruce. "Unraveling the Intrinsic Color of Chlorophyll". Angewandte Chemie International Edition in English (2014):
    10.1002/anie.201410899
  31. de Lima Ferreira, Marcelle; Milne, BruceF.; de Souza, MarcusV.N.;; Tiekink, EdwardR.T.; Wardell, JamesL.; Wardell, SolangeM.S.V.. "Structures of Two Rotamers of the HCl Salt of 4-Methyl-2-[(1E)-[2-(quinolin-4-yl)hydrazin-1-ylidene]methyl]phenol: Different Supramolecular Arrays". Journal of Chemical Crystallography 44 1 (2014): 36-41. http://dx.doi.org/10.1007/s10870-013-0481-3.
    10.1007/s10870-013-0481-3
  32. Marianne Winkler Jensen; Kristian St\ochkel; Christina Kj\aer;; Jeppe Langeland Knudsen; Oleg V. Maltsev; Lukas Hintermann;; Pan\v{c. "Photoinduced dissociation mass spectroscopy of firefly oxyluciferin anions". International Journal of Mass Spectrometry 365\texten 0 (2014): 3-9. http://www.sciencedirect.com/science/article/pii/S1387380613004211.
    http://dx.doi.org/10.1016/j.ijms.2013.11.012
  33. Milne, Bruce F.. "Enhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes". Dalton Trans. 43 (2014): 6333-6338. http://dx.doi.org/10.1039/C3DT52948G.
    10.1039/C3DT52948G
  34. Milne, Bruce. "Red-shifting the optical response of firefly oxyluciferin with group 15/16 substitutions.". Physical Chemistry Chemical Physics (2014):
    10.1039/C4CP04347B
  35. Milne, Bruce F.; Nogueira, Fernando; Cardoso, Cláudia. "Theoretical study of heavy-atom tuning of nonlinear optical properties in group 15 derivatives of N,N,N-trimethylglycine (betaine)". Dalton Transactions 42 10 (2013): 3695-3695.
    Published • 10.1039/C2DT31894F
  36. Støchkel, Kristian; Hansen, Christian Nygaard; Houmøller, Jørgen; Nielsen, Lisbeth Munksgaard; Anggara, Kelvin; Linares, Mathieu; Norman, Patrick; et al. "On the Influence of Water on the Electronic Structure of Firefly Oxyluciferin Anions from Absorption Spectroscopy of Bare and Monohydrated Ions in Vacuo". Journal of the American Chemical Society 135 17 (2013): 6485-6493.
    Published • 10.1021/ja311400t
  37. Milne, Bruce F.; Norman, Patrick; Nogueira, Fernando; Cardoso, Cláudia. "Marine natural products from the deep Pacific as potential non-linear optical chromophores". Physical Chemistry Chemical Physics 15 35 (2013): 14814-14814.
    Published • 10.1039/C3CP52528G
  38. Støchkel, Kristian; Milne, Bruce F.; Nielsen, Steen Brøndsted. "Absorption Spectrum of the Firefly Luciferin Anion Isolated in Vacuo". The Journal of Physical Chemistry A 115 11 (2011): 2155-2159.
    Published • 10.1021/jp110120c
  39. Tadesse, Margey; Str\om, Morten B.; Svenson, Johan; Jaspars,; Marcel; Milne, Bruce F.; T\orfoss, Veronika; Andersen, Jeanette; H.; et al. "Synoxazolidinones A and B: Novel Bioactive Alkaloids from the Ascidian Synoicum pulmonaria". Org. Lett. 12 21 (2010): 4752-4755. http://pubs.acs.org/doi/abs/10.1021/ol101707u.
    Published • 10.1021/ol101707u
  40. Cai, Duanjun; Marques, Miguel A. L.; Milne, Bruce F.; Nogueira,; Fernando; Cai, D.J.; Marques, M.A.L.; Milne, B.F.; Nogueira, F.. "Bioheterojunction Effect on Fluorescence Origin and Efficiency Improvement of Firefly Chromophores". Journal of Physical Chemistry Letters 1 19 (2010): 2781-2787. http://dx.doi.org/10.1021/jz1009532.
    Published • 10.1021/jz1009532
  41. Milne, B.F.; Marques, M.A.L.; Nogueira, F.; Milne, Bruce F.; Marques, Miguel A. L.; Nogueira, Fernando. "Fragment molecular orbital investigation of the role of AMP protonation in firefly luciferase pH-sensitivity". PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12 12 (2010): 14285-14293. http://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/C0CP00932F.
    Published • 10.1039/c0cp00932f
  42. Cardoso, C.; Abreu, P.E.; Milne, B.F.; Nogueira, F.; Cardoso, Cla\'udia; Abreu, Paulo E.; Milne, Bruce F.; Nogueira,; Fernando. "Computational Study of Molecules with High Intrinsic Hyperpolarizabilities". JOURNAL OF PHYSICAL CHEMISTRY A 114 114 (2010): 10676-10683. http://dx.doi.org/10.1021/jp105707q.
    Published • 10.1021/jp105707q
  43. Abdel-Mageed, Wael M.; Milne, Bruce F.; Wagner, Marcell and; Schumacher, Marc; Sandor, Peter; Pathom-aree, Wasu; Goodfellow,; Michael; Bull, Alan T.; et al. "Dermacozines, a new phenazine family from deep-sea dermacocci isolated from a Mariana Trench sediment". Org. Biomol. Chem. 8 10 (2010): 2352-2352. http://xlink.rsc.org/?DOI=c001445a.
    Published • 10.1039/c001445a
  44. Lima, Geraldo M. de; Milne, Bruce F.; Pereira, Robson P. and; Rocco, Ana Maria; Skakle, Janet M.S.; Travis, Anthony J.;; Wardell, James L.; Wardell, Solange M.S.V.. "Experimental and ab initio structural study of estertin compounds, X3SnCH2CH2CO2Me: Crystal structures of Cl3SnCH2CH2CO2Me at 120 K and Br3SnCH2CH2CO2Me at 120 and 291 K". J. Mol. Struct. 921 1-3 (2009): 244-250. http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TGS-4VBDKRY-3&_user=10&_rdoc=1&_fmt=&_orig=search&_sort=d&view=c&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=45912df29744e6de1f5d6fd5e3c5b2a9.
    10.1016/j.molstruc.2008.12.064
  45. de Lima, G.M.; Milne, B.F.; Pereira, R.P.; Rocco, A.M.; Skakle, J.M.S.; Travis, A.J.; Wardell, J.L.; et al. "Experimental and ab initio structural study of estertin compounds, X3SnCH2CH2CO2Me: Crystal structures of Cl13SnCH2CH2CO2Me at 120 K and Br3SnCH2CH2CO2Me at 120 and 291 K". JOURNAL OF MOLECULAR STRUCTURE 921 (2009): 244-250. http://hdl.handle.net/10316/10025.
    Published
  46. Latifi, Reza; Bagherzadeh, Mojtaba; Milne, Bruce F.; Jaspars,; Marcel; Visser, Sam P. de. "Density functional theory studies of oxygen and carbonate binding to a dicopper patellamide complex". J. Inorg. Biochem. 102 12 (2008): 2171-2178. http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TGG-4TBXG9B-2&_user=10&_rdoc=1&_fmt=&_orig=search&_sort=d&view=c&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=a65dcf41ce939216461ed86e760c8ada.
    10.1016/j.jinorgbio.2008.08.009
  47. Wright, S.; Raab, A.; Tabudravu, J.N.; Feldmann, J.; Long, P.F.; Battershill, C.; Dunlap, W.C.; Milne, B.F.; Jaspars, M.. "Marine Metabolites and Metal Ion Chelation: Intact Recovery and Identification of an Iron(II) Complex in the Extract of the Ascidian Eudistoma gilboviride". ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 47 (2008): 8090-8092.
    Published
  48. Krupp, E.M.; Milne, B.F.; Mestror, A.; Meharg, A.A.; Feldmann, J.; Krupp EM; Milne BF; et al. "Investigation into mercury bound to biothiols: structural identification using ESI-ion-trap MS and introduction of a method for their HPLC separation with simultaneous detection by ICP-MS and ESI-MS". ANALYTICAL AND BIOANALYTICAL CHEMISTRY 390 (2008): 1753-1764. http://europepmc.org/abstract/med/18297471.
    Published • 10.1007/s00216-008-1927-x
  49. Latifi, R.; Bagherzadeh, M.; Milne, B.F.; Jaspars, M.; de Visser, S.P.; Latifi, Reza; Bagherzadeh, Mojtaba; et al. "Density functional theory studies of oxygen and carbonate binding to a dicopper patellamide complex". JOURNAL OF INORGANIC BIOCHEMISTRY 102 (2008): 2171-2178. http://hdl.handle.net/10316/10040.
    Published
  50. Abdel-Mageed, W.M.; Jaspars, M.; Goodfellow, M.; Bull, A.T.; Horikoshi, K.; Milne, B.F.. "New heteroatomatic compounds from the deep". PLANTA MEDICA 74 (2008): 1079-1079.
    Published
  51. Stephen H. Wright; Andrea Raab; Jioji N. Tabudravu; Jorg; Feldmann; Paul F. Long; Christopher N. Battershill; Walter; C. Dunlap; Bruce F. Milne; Marcel Jaspars. "Marine Metabolites and Metal Ion Chelation: Intact Recovery and Identification of an Iron(II) Complex in the Extract of the Ascidian \textlessI\textgreaterEudistoma gilboviride\textless/I\textgreater13". Angew. Chem. Int. Ed. 47 42 (2008): 8090-8092. http://dx.doi.org/10.1002/anie.200802060.
    10.1002/anie.200802060
  52. M. W. Abdel-Mageed; Marcel Jaspars; M. Goodfellow; A. Bull; K. Horikoshi; Bruce Milne. "New heteroatomatic compounds from the deep". Planta Medica 74 09 (2008): https://abdn.pure.elsevier.com/en/en/researchoutput/new-heteroatomatic-compounds-from-the-deep(e4303b74-f08e-43af-ad5f-a9810b16a52f).html.
    10.1055/s-0028-1084504
  53. Regmi R; Milne BF; Feldmann J; Regmi, R.; Milne, B.F.; Feldmann, J.. "Hydride generation activity of arsenosugars and thioarsenicals.". Analytical and bioanalytical chemistry 388 (2007): 775-782. http://europepmc.org/abstract/med/17221238.
    Published • 10.1007/s00216-006-1076-z
  54. Milne, B.F.; Long, P.F.; Starcevic, A.; Hranueli, D.; Jaspars, M.; Milne BF; Long PF; et al. "Spontaneity in the patellamide biosynthetic pathway". ORGANIC & BIOMOLECULAR CHEMISTRY 4 (2006): 631-638. http://europepmc.org/abstract/med/16467937.
    Published • 10.1039/b515938e
  55. Tabudravu JN; Morris LA; Milne BF; Jaspars M. "Conformational studies of free and Li+ complexed jasplakinolide, a cyclic depsipeptide from the Fijian marine sponge Jaspis splendens.". Organic & biomolecular chemistry (2005): http://europepmc.org/abstract/med/15731859.
    10.1039/b416839a
  56. Milne, B.F.; Pereira, R.P.; Rocco, A.M.; Skakle, J.M.S.; Travis, A.J.; Wardell, J.L.; Wardell, S.M.S.V.. "Experimental and ab initio structural study of the ketotin compounds, X3SnCR2CH2COMe: crystal structures of X3SnCMe2CH2COMe (X = Cl and I)". APPLIED ORGANOMETALLIC CHEMISTRY 19 (2005): 363-371.
    Published
  57. Tabudravu, J.N.; Morris, L.A.; Milne, B.F.; Jaspars, M.. "Conformational studies of free and Li+ complexed jasplakinolide, a cyclic depsipeptide from the Fijian marine sponge Jaspis splendens". ORGANIC & BIOMOLECULAR CHEMISTRY 3 (2005): 745-749.
    Published
  58. Milne, B.F.; Pereira, R.P.; Rocco, A.M.; Skakle, J.M.S.; Travis, A.J.; Wardell, J.L.; Wardell, S.M.S.V.. "Experimental and ab initio structural study of the ketotin compounds, X3SnCR2CH2COMe: Crystal structures of X 3SnCMe2CH2COMe (X = Cl and I)". Applied Organometallic Chemistry 19 3 (2005): 363-371. http://www.scopus.com/inward/record.url?eid=2-s2.0-15444373875&partnerID=MN8TOARS.
    10.1002/aoc.852
  59. Hansen, H.R.; Raab, A.; Jaspars, M.; Milne, B.F.; Feldmann, J.; Hansen HR; Raab A; et al. "Sulfur-containing arsenical mistaken for dimethylarsinous acid [DMA(III)] and identified as a natural metabolite in urine: Major implications for studies on arsenic metabolism and toxicity". CHEMICAL RESEARCH IN TOXICOLOGY 17 (2004): 1086-1091. http://europepmc.org/abstract/med/15310240.
    Published • 10.1021/tx049978q
  60. Rocco, A.M.; Pereira, R.P.; Bonapace, J.A.P.; Commerlato, N.M.; Wardell, J.L.; Milne, B.F.; Wardell, S.M.S.V.. "A theoretical study of tetrabutylammonium [bis(1, 3-dithiole-2-thione-4, 5-dithiolato)bismuthate], [NBu4][Bi(dmit)(2)]: infrared spectrum in the solid state and solvation effects on the molecular geometry". INORGANICA CHIMICA ACTA 357 (2004): 1047-1053.
    Published
  61. Rocco, A.M.; Pereira, R.P.; Bonapace, J.A.P.; Comerlato, N.M.; Wardell, J.L.; Milne, B.F.; Wardell, S.M.S.V.. "A theoretical study of tetrabutylammonium [bis(1,3-dithiole-2-thione-4,5- dithiolato)bismuthate], [NBu4][Bi(dmit)2]: Infrared spectrum in the solid state and solvation effects on the molecular geometry". Inorganica Chimica Acta 357 4 (2004): 1047-1053. http://www.scopus.com/inward/record.url?eid=2-s2.0-84961980503&partnerID=MN8TOARS.
    10.1016/j.ica.2003.09.026
  62. Low, J.N.; Milne, B.F.; Ross, J.N.; Wardell, J.L.. "Derivatives of N,N '-bis[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ethanediamide". JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY 13 (2002): 207-217.
    Published
  63. Milne, B.F.; Morris, L.A.; Jaspars, M.; Thomson, G.S.. "Conformational change in the thiazole and oxazoline containing cyclic octapeptides, the patellamides. Part 2. Solvent dependent conformational change". JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 6 (2002): 1076-1080.
    Published
  64. Morris, L.A.; Milne, B.F.; Thomson, G.S.; Jaspars, M.. "Conformational change in the thiazole and oxazoline containing cyclic octapeptides, the patellamides. Part 1. Cu2+ and Zn2+ induced conformational change". JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 6 (2002): 1072-1075.
    Published
  65. Milne, B.F.; Morris, L.A.; Jaspars, M.; Thompson, G.S.. "Conformational change in the thiazole and oxazoline containing cyclic octapeptides, the patellamides. Part 2. Solvent dependent conformational change". Journal of the Chemical Society, Perkin Transactions 2 6 (2002): 1076-1080. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035999947&partnerID=MN8TOARS.
  66. Low, J.N.; Milne, B.F.; Ross, J.-N.; Wardell, J.L.. "Derivatives of N,N'-bis[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ethanediamide". Journal of the Brazilian Chemical Society 13 2 (2002): 207-217. http://www.scopus.com/inward/record.url?eid=2-s2.0-0036381197&partnerID=MN8TOARS.
    10.1590/S0103-50532002000200012
  67. Morris, L.A.; Milne, B.F.; Thompson, G.S.; Jaspars, M.. "Conformational change in the thiazole and oxazoline containing cyclic octapeptides, the patellamides. Part 1. Cu2+ and Zn2+ induced conformational change". Journal of the Chemical Society, Perkin Transactions 2 6 (2002): 1072-1075. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035999949&partnerID=MN8TOARS.
    10.1039/b202823n
  68. Morris, L.A.; Milne, B.F.; Jaspars, M.; Kettenes-van den Bosch, J.J.; Versluis, K.; Heck, A.J.R.; Kelly, S.M.; Price, N.C.. "Metal binding of Lissoclinum patella metabolites. Part 2: Lissoclinamides 9 and 10". TETRAHEDRON 57 (2001): 3199-3207.
    Published
  69. Morris, L.A.; Milne, B.F.; Jaspars, M.; Kettenes-Van Den Bosch, J.J.; Versluis, K.; Heck, A.J.R.; Kelly, S.M.; Price, N.C.. "Metal binding of Lissoclinum patella metabolites. Part 2: Lissoclinamides 9 and 10". Tetrahedron 57 15 (2001): 3199-3207. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035831979&partnerID=MN8TOARS.
    10.1016/S0040-4020(01)00178-8
  70. Chohan ZH; Harrison WT; Howie RA; Milne BF; Wardell JL. "Crystallographic and molecular mechanics investigation of an order-disorder transition and dimorphism in 5H,10H-dithiolo". Acta crystallographica. Section B, Structural science (2000): http://europepmc.org/abstract/med/11099968.
    10.1107/s0108768100010636
  71. Scott RH; Whyment AD; Foster A; Gordon KH; Milne BF; Jaspars M; Scott, R.H.; et al. "Analysis of the structure and electrophysiological actions of halitoxins: 1,3 alkyl-pyridinium salts from Callyspongia ridleyi.". The Journal of membrane biology 176 (2000): 119-131. http://europepmc.org/abstract/med/10926677.
    Published • 10.1007/s00232001078
  72. Chohan, Z.H.; Harrison, W.T.A.; Milne, B.F.; Wardell, J.L.. "Crystallographic and molecular mechanics investigation of an order-disorder transition and dimorphism in 5H,10H-dithiolo[2,3-b]-2,5-benzodithiocine-2-thione". ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 56 (2000): 1011-1017.
    Published
  73. Scott, R.H.; Whyment, A.D.; Foster, A.; Gordon, K.H.; Milne, B.F.; Jaspars, M.. "Analysis of the structure and electrophysiological actions of halitoxins: 1,3 alkyl-pyridinium salts from Callyspongia ridleyi". Journal of Membrane Biology 176 2 (2000): 119-131. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033853930&partnerID=MN8TOARS.
    10.1007/s002320001078
Online resource
  1. Milne, Bruce F.. Corresponding author: Milne, Bruce F.. ScotCHEM Protein-ligand docking course. 2023. https://www.scotchem.ac.uk/pldc/.
  2. Full list of authors: https://tinyurl.com/y3r7redd; Milne, Bruce F.. COVID Moonshot: Open Science Discovery of SARS-CoV-2 Main Protease Inhibitors by Combining Crowdsourcing, High-Throughput Experiments, Computational Simulations, and Machine Learning. 2020. https://www.biorxiv.org/content/10.1101/2020.10.29.339317v1.
    https://doi.org/10.1101/2020.10.29.339317
Thesis / Dissertation
  1. "Analysis of Non-Covalent interactions in general classes of materials using a real-space charge density approach". Master, Universidade de Coimbra Departamento de Física, 2020. https://eg.uc.pt/handle/10316/93927?mode=full.
  2. Forbes Milne, Bruce. "Theoretical Studies of Cyclic Octapeptides from the Marine Ascidian Lissoclinum patella". PhD, 2018. http://hdl.handle.net/10316/79497.
  3. Milne, Bruce. "Theoretical studies of cyclic octapeptides from the marine Ascidian Lissoclinum patella.". 2002. http://europepmc.org/theses/ETH/274798.
Working paper
  1. Joelle Mergola-Greef; Bruce F. Milne. 2023. "First-principles study of electronic and optical properties in 1-D oligomeric derivatives of telomestatin". https://abdn.elsevierpure.com/en/publications/493aace6-29de-4ade-a45f-8eb1452919f2.
  2. María Rosa Preciado-Rivas; Duncan John Mowbray; Keenan Lyon; Ask Hjorth Larsen; Bruce F. Milne. 2019. "Optical Excitations of Chlorophyll a and b Monomers and Dimers". https://abdn.elsevierpure.com/en/publications/a55fcd3a-c97d-45ca-9816-6f708c486da4.

Other

Dataset
  1. Bruce F. Milne. Submission to the COVID Moonshot consortium antiviral development project. https://covid.postera.ai/covid/submissions/c84db004-ccd1-414e-b32e-1ab216da9234.
  2. Bruce F. Milne. Submission to the COVID Moonshot consortium antiviral development project. https://covid.postera.ai/covid/submissions/418e22dc-703a-4dac-aa0f-137bc888db26.
  3. Bruce F. Milne. Submission to the COVID Moonshot consortium antiviral development project. https://covid.postera.ai/covid/submissions/248b30bc-abad-47c8-ae1e-7c2f0cc825d4.
Invention
  1. pyBOILEDegg: a program to predict absorptionidistribution characteristics of molecules in the human body through likelihood of gasrointestinal absorption and ability to cross the blood-brain-barrier https //github. com/bfmilne/ipyB0ILEDegg,. drug development scientists. 2021. Bruce F. Milne.
    DOI: 10. 5281 /zenodo. 47 25382 (202 1)
  2. pyNCI (Python tool for analysing non-covalent interactions (NCIs) from charge density cube files). https://gitlab.com/diofalmeida/pynci. scientists investigating non-covalent interactions in diverse materials. 2020. Diogo A.F. Almeida; Bruce F. Milne.
    DOI : 10.528l/zenodo. 41M480
Other output
  1. A ribosomally synthesized and post-translationally modified peptide containing a ß-amino acid and a macrocyclic motif. 2021. Shan Wang; Qing Fang; Roland Gyampoh; Zhou Lu; Yingli Gao; David Clarke; Yi Yu; et al. https://doi.org/10.21203/rs.3.rs-352308/v1.
    10.21203/rs.3.rs-352308/v1
  2. First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters. 2021. Diogo A. F. Almeida; Micael J. T. Oliveira; Milne, Bruce F..
  3. First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters. 2021. Almeida, D.A.F.; Oliveira, M.J.T.; Milne, B.F.. http://www.scopus.com/inward/record.url?eid=2-s2.0-85102165748&partnerID=MN8TOARS.
  4. A ribosomally synthesized and post-translationally modified peptide containing a ß-amino acid and a macrocyclic motif. 2021. Wang, S.; Fang, Q.; Gyampoh, R.; Lu, Z.; Gao, Y.; Clarke, D.; Yu, Y.; et al. http://www.scopus.com/inward/record.url?eid=2-s2.0-85133383702&partnerID=MN8TOARS.
    10.21203/rs.3.rs-352308
  5. Optical excitations of chlorophyll a and b monomers and dimers. 2019. Preciado-Rivas, M.R.; Mowbray, D.J.; Lyon, K.; Larsen, A.H.; Milne, B.F.. http://www.scopus.com/inward/record.url?eid=2-s2.0-85093639373&partnerID=MN8TOARS.
  6. Photoinduced dissociation mass spectroscopy of firefly oxyluciferin anions. The oxyluciferin molecule in its anionic form is responsible for light emission from fireflies and some railroad worms and click beetles. Here we have studied the breakdown of the ions after photoexcitation by 550-nm light, and identified the atom composition of eight fragment ions based on mass spectrometric experiments on isotope-labeled compounds. A sector instrument with an electrospray ion so. 2014. Jensen, Marianne Winkler; Støchkel, Kristian; Kjær, Christina; Knudsen, Jeppe Langeland; Maltsev, Oleg V.; Hintermann, Lukas; Naumov, Pance; Milne, Bruce F.; Nielsen, Steen Brøndsted. http://hdl.handle.net/10316/27139.
  7. Theoretical studies of cyclic octapeptides from the marine ascidian Lissoclinum patella. 2002. Bruce Milne. https://abdn.pure.elsevier.com/en/en/researchoutput/theoretical-studies-of-cyclic-octapeptides-from-the-marine-ascidian-lissoclinum-patella(4aa93039-bdfd-45d4-a2e8-4ec05bd26080).html.
Software
  1. "PyNCI". 2020.
    10.5281/zenodo.4144480
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2020/11/18 Virtual and Experimental Screening of Natural Products as Potential SARS-CoV-2 Inhibitors: Preliminary Results and Future Directions Invited seminar at the Centre for Smart Materials Research
University of Central Lancashire (Online, United Kingdom)
2017 Enhancing organic nonlinear optics with late group 15 substitutions Methods and Applications in Computational Chemistry
Coimbra Chemistry Centre (Coimbra, Portugal)

Event participation

Activity description
Type of event 		Event name
Institution / Organization
2013 - 2013 Heavy atom NLO enhancement in group 15 organometallics
Congress
 20th EuCheMS Conference on Organometallic Chemistry
Royal Society of Chemistry, United Kingdom
2013 - 2013 Yambo hands-on tutorial on electronic and optical excitations: from basic to advanced applications
Workshop
 Yambo hands-on tutorial on electronic and optical excitations: from basic to advanced applications
CECAM-HQ-EPFL, Lausanne, Switzerland, Switzerland
2012 - 2012 Antiferromagnetic exchange interactions in a Cu(II) alternated chain
Congress
 27th European Crystallographic Meeting
2012 - 2012 Marine natural products: a new source of novel chromophores for nonlinear optics
Congress
 Gordon Research Conference – Marine Natural Products
2011 - 2011 Gas phase spectroscopy of the firefly luciferin anion: comparison of experiment with TDDFT predictions
Congress
 Faraday Discussions 150 "Frontiers in Spectroscopy"
2011 - 2011 Investigation of colour tuning in firefly bioluminescence
Congress
 DFT@PT
2011 - 2011 Investigation of colour tuning in firefly bioluminescence
Seminar
 Departmental seminar, Department of Physics
2011 - 2011 Nonlinear optical properties of polychlorotriphenylmethyl radicals: a computational study
Congress
 March Meeting of the American Physical Society
2010 - 2010 Spectroscopic and TD-DFT studies of solvent effects on the firefly luciferin anion. 2. Binary water:methanol solvents
Congress
 First Principles Quantum Chemistry: from Elementary Reactions to Enzymes
2010 - 2010 Spectroscopic and TD-DFT studies of solvent effects on the firefly luciferin anion. 1. Gas and aqueous phases
Congress
 First Principles Quantum Chemistry: from Elementary Reactions to Enzymes
2009 - 2009 Bio-heteroJunction effect on fluorescence origin and efficiency improvement of firefly chromophores
Congress
 Gordon Research Conference - Time-Dependent Density Functional Theory
2009 - 2009 Fragment molecular orbital studies of luciferase from the Japanese firefly Luciola cruciata
Congress
 Gordon Research Conference – Time-Dependent Density Functional Theory
2009 - 2009 Time-dependent DFT for elucidation of stereochemistry: dermacozine E, a natural product from the Mariana Trench
Congress
 Natural Products Symposium, 42nd IUPAC Congress
2009 - 2009 Fragment molecular orbital studies of luciferase from the Japanese firefly Luciola cruciata
Congress
 Computational Nanoscience (MC9) Symposium, 42nd IUPAC Congress
2009 - 2009 Fragment molecular orbital studies of luciferase from the Japanese firefly Luciola cruciata
Workshop
2009 - 2009 Time-dependent DFT for elucidation of stereochemistry: dermacozine E, a natural product from the Mariana Trench
Workshop
 14th ETSF Workshop on Electronic Excitations
2009 - 2009 Firefly bioluminescence
Seminar
 Departmental seminar, Department of Physics
2008 - 2008 New heteroatomatic compounds from the deep
Congress
 7th Joint Meeting of AFERP, ASP, GA, PSE & SIF
2008 - 2008 Metal-chelation in ascidians: The direct identification of a eudistomin-iron complex in Eudistoma gilboviride extract using parallel LC-ICPMS/ESMS
Congress
 Gordon Research Conference – Marine Natural Products
2008 - 2008 Theoretical approaches to understanding the properties and behaviour of organo-arsenic compounds
Seminar
 Departmental seminar, Department of Physics
2007 - 2007 Determination of mercury binding molecules using HPLC coupled simultaneously to ICP-MS and ES-MS
Congress
 European Winter conference on Plasma Spectrochemistry
2007 - 2007 Computational design of xanthone derivatives showing enhanced binding affinity for estrone sulphatase
Congress
 7th Portuguese National Meeting of Organic Chemistry (ORGLIST Symposium: Computers at the Frontiers of Organic Chemistry)
2007 - 2007 Two parameter classifier for prediction of PKC-z modulating behaviour of xanthones
Congress
 7th Portuguese National Meeting of Organic Chemistry (ORGLIST Symposium: Computers at the Frontiers of Organic Chemistry)
2006 - 2006 Computational investigation of the mechanism of modulation of protein kinase C activity by xanthone derivatives
Congress
 The 3rd Brazilian Symposium on Medicinal Chemistry – BrazMedChem2006
2001 - 2001 Potential ecological roles of Lissoclinum patella metabolites
Congress
 Gordon Research Conference - Inorganic Reaction Mechanisms
2000 - 2000 H-Bond mediated folding of natural & model patellamides - modified cyclic octapeptides from Lissoclinum patella
Congress
 Gordon Research Conference - Marine Natural Products
2000 - 2000 Redox properties of the patellamides: dicopper complexing modified cyclic octapeptides isolated from the seasquirt Lissoclinum patella
Congress
 International Conference on Coordination Chemistry
1999 - 1999 Conformational studies on free and Cu(II) bound patellamide C
Congress
 Biodiversity: A Source of New Leads for the Pharmaceutical and Agrochemical Industries
1999 - 1999 Conformational studies on free and Cu(II) bound patellamide C
Congress
 2nd Euroconference on Marine Natural Products

Association member

Society Organization name Role
Current Royal Society of Chemistry
Current Sociedade Português de Química
Current Sociedade Português de Física

Course / Discipline taught

Academic session Degree Subject (Type) Institution / Organization
2006 - 2006 Introduction to computational quantum chemistry Especialização (Curso médio) Dundee University, United Kingdom
2005 - 2005 Introduction to computational quantum chemistry Especialização (Curso médio)

Journal scientific committee

Journal title (ISSN) Publisher
Current Physical Chemistry Chemical Physics Royal Society of Chemistry
Current Photochemical and Photobiological Sciences Royal Society of Chemistry
Current Journal of Physical Chemistry A ACD Publications
Current Organic & Biomolecular Chemistry
Current Green Chemistry Royal Society of Chemistry
Current Journal of Physical Chemistry C ACS Publications
Distinctions

Title

2022 Member of the Institute of Physics (MInstP)
Institute of Physics (IOP), United Kingdom
2022 Member of the Royal Society of Chemistry (MRSC)
Royal Society of Chemistry, United Kingdom
2021 Honorary Lecturer (Chemistry)
University of Aberdeen College of Physical Sciences, United Kingdom
2021 Invited Professor (Physics)
Universidade de Coimbra, Portugal