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Visvaldas Kairys. Completed the Doctor of Philosophy in Chemistry in 1997/12/31 by University of Hawai'i at Manoa Colleges of Arts and Sciences and Bachelor in Chemistry in 1989/07/31 by Vilniaus Universitetas. Is Researcher in Vilniaus Universitetas. Published 45 articles in journals. Has 1 section(s) of books. Has 2 patent(s) registered. In their professional activities interacted with 153 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: Antimicrobial peptide; Brownian dynamics simulation; Coarse-grained model; Mean-field potential; Membrane model; .
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Identificação

Identificação pessoal

Nome completo
Visvaldas Kairys

Nomes de citação

  • Kairys, Visvaldas

Identificadores de autor

Ciência ID
A716-F916-AFB2
ORCID iD
0000-0002-5427-0175
Google Scholar ID
HhWMVwAAAAJ
Researcher Id
K-9893-2013
Scopus Author Id
6602925161

Idiomas

Idioma Conversação Leitura Escrita Compreensão Peer-review
Inglês Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1)
Lituano Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1)
Russo Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1)
Português Utilizador elementar (A1) Utilizador elementar (A1) Utilizador elementar (A1) Utilizador elementar (A1)
Formação
Grau Classificação
1992/09/01 - 1997/12/31
Concluído
 Chemistry (Doctor of Philosophy)
Especialização em Chemistry
University of Hawai'i at Manoa Colleges of Arts and Sciences, Estados Unidos
"Investigation of Al adsorption on Si(111) surface and halide/water adsorption on electrode surfaces using ab initio cluster calculations" (TESE/DISSERTAÇÃO)
1989/07/31
Concluído
 Chemistry (Bachelor)
Vilniaus Universitetas, Lituânia
"The impedance of platinum electrode in the double electric layer region" (TESE/DISSERTAÇÃO)
 cum laude
Percurso profissional

Ciência

Categoria Profissional
Instituição de acolhimento 		Empregador
2011/04/01 - Atual Investigador (Investigação) Vilniaus Universitetas, Lituânia
2005/04/01 - 2011/03/30 Investigador Contratado (Investigação) Universidade da Madeira Centro de Química da Madeira, Portugal
2002/08/01 - 2005/03/10 Investigador Contratado (Investigação) University of Maryland at College Park, Estados Unidos
2002/01/01 - 2002/07/31 Investigador (Investigação) Essential Therapeutics Inc, Estados Unidos
1999/12/01 - 2001/12/31 Investigador Contratado (Investigação) University of Maryland at College Park, Estados Unidos
1998/05/01 - 1999/11/30 Investigador Contratado (Investigação) University of Iowa, Estados Unidos

Docência no Ensino Superior

Categoria Profissional
Instituição de acolhimento 		Empregador
1992/09/01 - 1997/12/31 Assistente Convidado (Docente Universitário) University of Hawai'i at Manoa, Estados Unidos
Produções

Publicações

Artigo em conferência
  1. Žilvinas Anusevicius; Lidija Kosychova; Visvaldas Kairys; Kastis Krikštopaitis; Jonas Šarlauskas. "4H-[1,3,5,2]Oxadiazaphospholo[3,4-a][1,5]benzodiazepin-1-amine-1-oxides: Synthesis and Computational Studies". 2023.
    10.3390/ecsoc-27-16162
Artigo em revista
  1. Matthias Breindl; Dominika Spitzer; Ruta Gerasimaite; Visvaldas Kairys; Thomas Schubert; Ramona Henfling; Uwe Schwartz; Gražvydas Lukinavicius; Laura Manelyte. "Biochemical and cellular insights into the Baz2B protein, a non-catalytic subunit of the chromatin remodeling complex". Nucleic Acids Research (2024): https://doi.org/10.1093/nar/gkad1096.
    10.1093/nar/gkad1096
  2. Dudkaite, Vygaile; Kairys, Visvaldas; Bagdžiunas, Gintautas. "Understanding the activity of glucose oxidase after exposure to organic solvents". Journal of Materials Chemistry B 11 11 (2023): 2409-2416. http://dx.doi.org/10.1039/d2tb02605h.
    Publicado • 10.1039/d2tb02605h
  3. Tomkuviene, Migle; Meier, Markus; Ikasalaite, Diana; Wildenauer, Julia; Kairys, Visvaldas; Klimašauskas, Saulius; Manelyte, Laura. "Enhanced nucleosome assembly at CpG sites containing an extended 5-methylcytosine analogue". Nucleic Acids Research 50 11 (2022): 6549-6561. http://dx.doi.org/10.1093/nar/gkac444.
    Acesso aberto • Publicado • 10.1093/nar/gkac444
  4. Benas Balandis; Tomas Šimkunas; Vaida Paketuryte-Latve; Vilma Michailoviene; Aurelija Mickeviciute; Elena Manakova; Saulius Gražulis; et al. "Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases". Pharmaceuticals (2022): https://www.mdpi.com/1424-8247/15/4/477.
    10.3390/ph15040477
  5. Mara Gonçalves; Visvaldas Kairys; João Rodrigues; Helena Tomás. "Polyester Dendrimers Based on Bis-MPA for Doxorubicin Delivery". Biomacromolecules (2022): https://doi.org/10.1021/acs.biomac.1c00455.
    10.1021/acs.biomac.1c00455
  6. Kirchhain, Arno; Zubriene, Asta; Kairys, Visvaldas; Vivaldi, Federico; Bonini, Andrea; Biagini, Denise; Santalucia, Delio; Matulis, Daumantas; Di Francesco, Fabio. "Biphenyl substituted lysine derivatives as recognition elements for the matrix metalloproteinases MMP-2 and MMP-9". Bioorganic Chemistry 115 (2021): 105155. http://dx.doi.org/10.1016/j.bioorg.2021.105155.
    10.1016/j.bioorg.2021.105155
  7. Baronas, Denis; Dudutiene, Virginija; Paketuryte, Vaida; Kairys, Visvaldas; Smirnov, Alexey; Juozapaitiene, Vaida; Vaškevicius, Aivaras; et al. "Structure and mechanism of secondary sulfonamide binding to carbonic anhydrases". European Biophysics Journal 50 7 (2021): 993-1011. http://dx.doi.org/10.1007/s00249-021-01561-1.
    10.1007/s00249-021-01561-1
  8. Dudutiene, Virginija; Zubriene, Asta; Kairys, Visvaldas; Smirnov, Alexey; Smirnoviene, Joana; Leitans, Janis; Kazaks, Andris; et al. "Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle". Biophysical Journal 119 8 (2020): 1513-1524. http://dx.doi.org/10.1016/j.bpj.2020.08.037.
    10.1016/j.bpj.2020.08.037
  9. Baliukynas, Mantas; Veteikyte, Aušra; Kairys, Visvaldas; Matijošyte, Inga. "The hydrolysis of indoxyl acetate: A versatile reaction to assay carbonic anhydrase activity by high-throughput screening". Enzyme and Microbial Technology 139 (2020): 109584. http://dx.doi.org/10.1016/j.enzmictec.2020.109584.
    10.1016/j.enzmictec.2020.109584
  10. Grewal, Ajmer Singh; Lather, Viney; Charaya, Neha; Sharma, Neelam; Singh, Sukhbir; Kairys, Visvaldas. "Recent Developments in Medicinal Chemistry of Allosteric Activators of Human Glucokinase for Type 2 Diabetes Mellitus Therapeutics". Current Pharmaceutical Design 26 21 (2020): 2510-2552. http://dx.doi.org/10.2174/1381612826666200414163148.
    Publicado • 10.2174/1381612826666200414163148
  11. Dapkunas, Justas; Kairys, Visvaldas; Olechnovic, Kliment; Venclovas, Ceslovas. "Template-based modeling of diverse protein interactions in CAPRI rounds 38-45". Proteins: Structure, Function, and Bioinformatics 88 8 (2019): 939-947. http://dx.doi.org/10.1002/prot.25845.
    10.1002/prot.25845
  12. Aspatwar; Kairys; Rala; Parikka; Bozdag; Carta; Supuran; Parkkila. "Mycobacterium tuberculosis ß-Carbonic Anhydrases: Novel Targets for Developing Antituberculosis Drugs". International Journal of Molecular Sciences 20 20 (2019): 5153. http://dx.doi.org/10.3390/ijms20205153.
    10.3390/ijms20205153
  13. Kazokaite, Justina; Kairys, Visvaldas; Smirnoviene, Joana; Smirnov, Alexey; Manakova, Elena; Tolvanen, Martti; Parkkila, Seppo; Matulis, Daumantas. "Engineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors". Scientific Reports 9 1 (2019): http://dx.doi.org/10.1038/s41598-019-49094-0.
    10.1038/s41598-019-49094-0
  14. Kairys, Visvaldas; Baranauskiene, Lina; Kazlauskiene, Migle; Matulis, Daumantas; Kazlauskas, Egidijus. "Binding affinity in drug design: experimental and computational techniques". Expert Opinion on Drug Discovery 14 8 (2019): 755-768. http://dx.doi.org/10.1080/17460441.2019.1623202.
    10.1080/17460441.2019.1623202
  15. Capkauskaite, Edita; Zakšauskas, Audrius; Ruibys, Virginijus; Linkuviene, Vaida; Paketuryte, Vaida; Gedgaudas, Marius; Kairys, Visvaldas; Matulis, Daumantas. "Benzimidazole design, synthesis, and docking to build selective carbonic anhydrase VA inhibitors". Bioorganic & Medicinal Chemistry 26 3 (2018): 675-687. http://dx.doi.org/10.1016/j.bmc.2017.12.035.
    10.1016/j.bmc.2017.12.035
  16. Raškevicius, Vytautas; Mikalayeva, Valeryia; Antanaviciute, Ieva; Cesleviciene, Ieva; Skeberdis, Vytenis Arvydas; Kairys, Visvaldas; Bordel, Sergio. "Genome scale metabolic models as tools for drug design and personalized medicine". PLOS ONE 13 1 (2018): e0190636. http://dx.doi.org/10.1371/journal.pone.0190636.
    10.1371/journal.pone.0190636
  17. Raškevicius, Vytautas; Jotautis, Vaidas; Rimkute, Lina; Marandykina, Alina; Kazokaite, Mintaute; Kairys, Visvaldas; Skeberdis, Vytenis Arvydas. "Molecular basis for potentiation of Cx36 gap junction channel conductance by n -alcohols and general anesthetics". Bioscience Reports 38 1 (2018): BSR20171323. http://dx.doi.org/10.1042/bsr20171323.
    Acesso aberto • 10.1042/bsr20171323
  18. Tamulis, Arvydas; Majauskaite, Kristina; Talaikis, Martynas; Zborowski, Krzysztof; Kairys, Visvaldas. "Acetylcholine molecular arrays enable quantum information processing". Chemical Physics Letters 684 (2017): 39-43. http://dx.doi.org/10.1016/j.cplett.2017.06.023.
    10.1016/j.cplett.2017.06.023
  19. Raskevicius V; Kairys V. "Predicting Isoform-specific Binding Selectivities of Benzensulfonamides Using QSAR and 3D-QSAR.". (2017): http://europepmc.org/abstract/med/27897106.
    10.2174/1573409912666161129153820
  20. Kazokaite, Justina; Aspatwar, Ashok; Kairys, Visvaldas; Parkkila, Seppo; Matulis, Daumantas. "Fluorinated benzenesulfonamide anticancer inhibitors of carbonic anhydrase IX exhibit lower toxic effects on zebrafish embryonic development than ethoxzolamide". Drug and Chemical Toxicology 40 3 (2016): 309-319. http://dx.doi.org/10.1080/01480545.2016.1223095.
    10.1080/01480545.2016.1223095
  21. Tamulis, Arvydas; Majauskaite, Kristina; Kairys, Visvaldas; Zborowski, Krzysztof; Adhikari, Kapil; Krisciukaitis, Sarunas. "Spintronic characteristics of self-assembled neurotransmitter acetylcholine molecular complexes enable quantum information processing in neural networks and brain". Chemical Physics Letters 660 (2016): 189-198. http://dx.doi.org/10.1016/j.cplett.2016.08.017.
    10.1016/j.cplett.2016.08.017
  22. Merkys, Andrius; Vaitkus, Antanas; Butkus, Justas; Okulic-Kazarinas, Mykolas; Kairys, Visvaldas; Gražulis, Saulius. "COD::CIF::Parser: an error-correcting CIF parser for the Perl language". Journal of Applied Crystallography 49 1 (2016): 292-301. http://dx.doi.org/10.1107/s1600576715022396.
    Acesso aberto • 10.1107/s1600576715022396
  23. Gruškiene, Ru¯ta; Kairys, Visvaldas; Matijošyte, Inga. "CLEA-Based Immobilization of Methylotropic Yeast Alcohol Oxidase: Influence on Storage Stability and Reaction Efficiency". Organic Process Research & Development 19 12 (2015): 2025-2033. http://dx.doi.org/10.1021/acs.oprd.5b00291.
    10.1021/acs.oprd.5b00291
  24. Raskevicius, Vytautas; Kairys, Visvaldas. "Comparison of Performance of Docking, LIE, Metadynamics and QSAR in Predicting Binding Affinity of Benzenesulfonamides". Current Computer-Aided Drug Design 11 3 (2015): 237-244. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000365622700005&KeyUID=WOS:000365622700005.
    10.2174/1573409911666150916092624
  25. Karpaviciene, Ieva; Valiuliene, Giedre; Raskevicius, Vytautas; Lebedyte, Indre; Brukstus, Algirdas; Kairys, Visvaldas; Navakauskiene, Ruta; Cikotiene, Inga. "Synthesis and antiproliferative activity of alpha-branched alpha,beta-unsaturated ketones in human hematological and solid cancer cell lines". European Journal of Medicinal Chemistry 98 (2015): 30-48. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000357245700003&KeyUID=WOS:000357245700003.
    10.1016/j.ejmech.2015.05.012
  26. Dudutiene, Virginija; Matuliene, Jurgita; Smirnov, Alexey; Timm, David D.; Zubriene, Asta; Baranauskiene, Lina; Morku¯naite, Vaida; et al. "Discovery and Characterization of Novel Selective Inhibitors of Carbonic Anhydrase IX". Journal of Medicinal Chemistry 57 22 (2014): 9435-9446. http://dx.doi.org/10.1021/jm501003k.
    Acesso aberto • 10.1021/jm501003k
  27. Fang, Jing; Nevin, Philip; Kairys, Visvaldas; Venclovas, Ceslovas; Engen, John R.; Beuning, Penny J.. "Conformational Analysis of Processivity Clamps in Solution Demonstrates that Tertiary Structure Does Not Correlate with Protein Dynamics". Structure 22 4 (2014): 572-581. http://dx.doi.org/10.1016/j.str.2014.02.001.
    Acesso aberto • Publicado • 10.1016/j.str.2014.02.001
  28. Dekaminaviciute, Dovile; Kairys, Visvaldas; Zilnyte, Milda; Petrikaite, Vilma; Jogaite, Vaida; Matuliene, Jurgita; Gudleviciene, Zivile; et al. "Monoclonal antibodies raised against 167–180 aa sequence of human carbonic anhydrase XII inhibit its enzymatic activity". Journal of Enzyme Inhibition and Medicinal Chemistry 29 6 (2014): 804-810. http://dx.doi.org/10.3109/14756366.2013.856424.
    Acesso aberto • 10.3109/14756366.2013.856424
  29. Morkunaite, Vaida; Baranauskiene, Lina; Zubriene, Asta; Kairys, Visvaldas; Ivanova, Jekaterina; Trapencieris, Peteris; Matulis, Daumantas. "Saccharin Sulfonamides as Inhibitors of Carbonic Anhydrases I, II, VII, XII, and XIII". BioMed Research International 2014 (2014): 1-9. http://dx.doi.org/10.1155/2014/638902.
    Acesso aberto • 10.1155/2014/638902
  30. Kisonaite, Migle; Zubriene, Asta; Capkauskaite, Edita; Smirnov, Alexey; Smirnoviene, Joana; Kairys, Visvaldas; Michailoviene, Vilma; et al. "Intrinsic Thermodynamics and Structure Correlation of Benzenesulfonamides with a Pyrimidine Moiety Binding to Carbonic Anhydrases I, II, VII, XII, and XIII". Plos One 9 12 (2014): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000346611400031&KeyUID=WOS:000346611400031.
    10.1371/journal.pone.0114106
  31. Nouri, Alireza; Castro, Rita; Kairys, Visvaldas; Santos, José L.; Rodrigues, João; Li, Yulin; Tomás, Helena. "Insight into the role of N,N-dimethylaminoethyl methacrylate (DMAEMA) conjugation onto poly(ethylenimine): cell viability and gene transfection studies". Journal of Materials Science: Materials in Medicine 23 12 (2012): 2967-2980. http://dx.doi.org/10.1007/s10856-012-4753-9.
    10.1007/s10856-012-4753-9
  32. Fernandes, Carla; Tiritan, Maria Elizabeth; Cass, Quezia; Kairys, Visvaldas; Fernandes, Miguel Xavier; Pinto, Madalena. "Enantioseparation and chiral recognition mechanism of new chiral derivatives of xanthones on macrocyclic antibiotic stationary phases". Journal of Chromatography A 1241 (2012): 60-68. http://dx.doi.org/10.1016/j.chroma.2012.04.011.
    10.1016/j.chroma.2012.04.011
  33. Nagirnaja, Liina; Venclovas, Ceslovas; Rull, Kristiina; Jonas, Kim C.; Peltoketo, Hellevi; Christiansen, Ole B.; Kairys, Visvaldas; et al. "Structural and functional analysis of rare missense mutations in human chorionic gonadotrophin ß-subunit". MHR: Basic science of reproductive medicine 18 8 (2012): 379-390. http://dx.doi.org/10.1093/molehr/gas018.
    10.1093/molehr/gas018
  34. Alves, Carla S.; Kairys, Visvaldas; Castanho, Miguel A. R. B.; Fernandes, Miguel X.. "Interaction of antimicrobial peptides, BP100 and pepR, with model membrane systems as explored by brownian dynamics simulations on a coarse-grained model". Biopolymers 98 4 (2012): 294-312. http://dx.doi.org/10.1002/bip.22075.
    10.1002/bip.22075
  35. Capkauskaite, Edita; Zubriene, Asta; Baranauskiene, Lina; Tamulaitiene, Giedre; Manakova, Elena; Kairys, Visvaldas; Grazulis, Saulius; Tumkevicius, Sigitas; Matulis, Daumantas. "Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases". European Journal of Medicinal Chemistry 51 (2012): 259-270. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000304291900026&KeyUID=WOS:000304291900026.
    10.1016/j.ejmech.2012.02.050
  36. Nalam, Madhavi N. L.; Ali, Akbar; Altman, Michael D.; Reddy, G. S. Kiran Kumar; Chellappan, Sripriya; Kairys, Visvaldas; Ozen, Aysegul; et al. "Evaluating the Substrate-Envelope Hypothesis: Structural Analysis of Novel HIV-1 Protease Inhibitors Designed To Be Robust against Drug Resistance". Journal of Virology 84 10 (2010): 5368-5378. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000277318600049&KeyUID=WOS:000277318600049.
    10.1128/JVI.02531-09
  37. Cikotiene, Inga; Kairys, Visvaldas; Buksnaitiene, Rita; Morkunas, Marius; Rudys, Simonas; Brukstus, Algirdas; Fernandes, Miguel X.. "Study on the cyclization of 6-arylethynylpyrimidine-5-carbaldehydes with tert-butylamine: microwave versus thermal preparation of pyrido[4,3-d]pyrimidines". Tetrahedron 65 29-30 (2009): 5752-5759. http://dx.doi.org/10.1016/j.tet.2009.05.015.
    10.1016/j.tet.2009.05.015
  38. Kairys, Visvaldas; Gilson, Michael K.; Lather, Viney; Schiffer, Celia A.; Fernandes, Miguel X.. "Toward the Design of Mutation-Resistant Enzyme Inhibitors: Further Evaluation of the Substrate Envelope Hypothesis". Chemical Biology & Drug Design 74 3 (2009): 234-245. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000269058200004&KeyUID=WOS:000269058200004.
    10.1111/j.1747-0285.2009.00851.x
  39. Lather, Viney; Kairys, Visvaldas; Fernandes, Miguel X.. "Quantitative Structure-Activity Relationship Models with Receptor-Dependent Descriptors for Predicting Peroxisome Proliferator-Activated Receptor Activities of Thiazolidinedione and Oxazolidinedione Derivatives". Chemical Biology & Drug Design 73 4 (2009): 428-441. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000263966600008&KeyUID=WOS:000263966600008.
    10.1111/j.1747-0285.2009.00788.x
  40. Altman, Michael D.; Ali, Akbar; Kumar Reddy, G. S. Kiran; Nalam, Madhavi N. L.; Anjum, Saima Ghafoor; Cao, Hong; Chellappan, Sripriya; et al. "HIV-1 Protease Inhibitors from Inverse Design in the Substrate Envelope Exhibit Subnanomolar Binding to Drug-Resistant Variants". Journal of the American Chemical Society 130 19 (2008): 6099-6113. http://dx.doi.org/10.1021/ja076558p.
    10.1021/ja076558p
  41. Chellappan, Sripriya; Kairys, Visvaldas; Fernandes, Miguel X.; Schiffer, Celia; Gilson, Michael K.. "Evaluation of the substrate envelope hypothesis for inhibitors of HIV-1 protease". Proteins: Structure, Function, and Bioinformatics 68 2 (2007): 561-567. http://dx.doi.org/10.1002/prot.21431.
    10.1002/prot.21431
  42. Kairys, Visvaldas; Fernandes, Miguel X.. "SitCon: Binding site residue conservation visualization and protein sequence-to-function tool". International Journal of Quantum Chemistry 107 11 (2007): 2100-2110. http://dx.doi.org/10.1002/qua.21396.
    10.1002/qua.21396
  43. Chellappan, S.; Reddy, G.S.K.K.; Ali, A.; Nalam, M.N.L.; Anjum, S.G.; Cao, H.; Kairys, V.; et al. "Erratum: Design of mutation-resistant HIV protease inhibitors with the substrate envelope hypothesis (Chemical Biology and Drug Design (2007) 69, (298-313))". Chemical Biology and Drug Design 69 6 (2007): 455-455. http://www.scopus.com/inward/record.url?eid=2-s2.0-34250707356&partnerID=MN8TOARS.
    10.1111/j.1747-0285.2007.00532.x
  44. Chellappan, Sripriya; Reddy, G. S. Kiran Kumar; Ali, Akbar; Nalam, Madhavi N. L.; Anjum, Saima Ghafoor; Cao, Hong; Kairys, Visvaldas; et al. "Design of mutation-resistant HIV protease inhibitors with the substrate envelope hypothesis". Chemical Biology & Drug Design 69 5 (2007): 298-313. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000246794800002&KeyUID=WOS:000246794800002.
    10.1111/j.1747-0285.2007.00514.x
  45. Kairys, Visvaldas; Fernandes, Miguel X.; Gilson, Michael K.. "Screening Drug-Like Compounds by Docking to Homology Models:  A Systematic Study". Journal of Chemical Information and Modeling 46 1 (2006): 365-379. http://dx.doi.org/10.1021/ci050238c.
    10.1021/ci050238c
  46. Kairys, V.; Gilson, M.K.; Fernandes, Miguel Xavier. "Using Protein Homology Models for Structure-Based Studies: Approaches to Model Refinement". The Scientific World JOURNAL 6 (2006): 1542-1554. http://dx.doi.org/10.1100/tsw.2006.250.
    10.1100/tsw.2006.250
  47. Fernandes, Miguel X.; Kairys, Visvaldas; Gilson, Michael K.. "Comparing Ligand Interactions with Multiple Receptors via Serial Docking". Journal of Chemical Information and Computer Sciences 44 6 (2004): 1961-1970. http://dx.doi.org/10.1021/ci049803m.
    10.1021/ci049803m
  48. Kairys, Visvaldas; Gilson, Michael K.; Luy, Burkhard. "Structural model for an AxxxG-mediated dimer of surfactant-associated protein C". European Journal of Biochemistry 271 11 (2004): 2086-2092. http://dx.doi.org/10.1111/j.1432-1033.2004.04107.x.
    10.1111/j.1432-1033.2004.04107.x
  49. Parsons, Lisa; Bonander, Nicklas; Eisenstein, Edward; Gilson, Michael; Kairys, Visvaldas; Orban, John. "Solution Structure and Functional Ligand Screening of HI0719, a Highly Conserved Protein from Bacteria to Humans in the YjgF/YER057c/UK114 Family†,‡". Biochemistry 42 1 (2003): 80-89. http://dx.doi.org/10.1021/bi020541w.
    10.1021/bi020541w
  50. Kairys, Visvaldas; Gilson, Michael K.. "Enhanced docking with the mining minima optimizer: Acceleration and side-chain flexibility". Journal of Computational Chemistry 23 16 (2002): 1656-1670. http://dx.doi.org/10.1002/jcc.10168.
    10.1002/jcc.10168
  51. Minikis, RM; Kairys, V; Jensen, JH. "Accurate intraprotein electrostatics derived from first principles: An effective fragment potential method study of the proton affinities of lysine 55 and tyrosine 20 in turkey ovomucoid third domain". Journal of Physical Chemistry a 105 15 (2001): 3829-3837. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000168259200021&KeyUID=WOS:000168259200021.
    10.1021/jp0032659
  52. Gordon, MS; Freitag, MA; Bandyopadhyay, P; Jensen, JH; Kairys, V; Stevens, WJ; Gordon, M.S.; et al. "The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry". Journal of Physical Chemistry a 105 2 (2001): 293-307. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000166490800001&KeyUID=WOS:000166490800001.
    10.1021/jp002747h
  53. Kairys, V; Jensen, JH. "QM/MM boundaries across covalent bonds: A frozen localized molecular orbital-based approach for the effective fragment potential method". Journal of Physical Chemistry a 104 28 (2000): 6656-6665. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000088368200020&KeyUID=WOS:000088368200020.
    10.1021/jp000887l
  54. Head, John D.; Kairys, Visvaldas; Shi, Yu. "Computation of adsorbate vibrational frequencies: methyl, methylidyne and methoxy adsorbed on the Al(111) surface". Journal of Molecular Structure: THEOCHEM 464 1-3 (1999): 153-162. http://dx.doi.org/10.1016/s0166-1280(98)00547-8.
    10.1016/s0166-1280(98)00547-8
  55. Kairys, Visvaldas. "Computation of adsorbate vibrational frequencies: methyl, methylidyne and methoxy adsorbed on the Al(111) surface". Journal of Molecular Structure-Theochem 464 1-3 (1999): 153-162. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000080076700020&KeyUID=WOS:000080076700020.
    10.1016/S0166-1280(98)00547-8
  56. Kairys, V; Jensen, JH. "Evaluation of the charge penetration energy between non-orthogonal molecular orbitals using the Spherical Gaussian Overlap approximation". Chemical Physics Letters 315 1-2 (1999): 140-144. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000084321900024&KeyUID=WOS:000084321900024.
    10.1016/S0009-2614(99)01187-2
  57. Kairys, V; Head, JD. "A quantum chemical cluster study of hydrated halide adsorption on the cathodic Al(111) surface". Surface Science 440 1-2 (1999): 169-186. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000083026600022&KeyUID=WOS:000083026600022.
    10.1016/S0039-6028(99)00793-1
  58. Kairys, V; Head, JD. "Electric field effects on the geometry and vibrations of charged molecules: the hydroxide ion case". Chemical Physics Letters 288 2-4 (1998): 423-428. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000074007900041&KeyUID=WOS:000074007900041.
    10.1016/S0009-2614(98)00342-X
  59. Kairys, V; Head, JD. "Geometry optimization of charged molecules in an external electric field applied to F-center dot H2O and I-center dot H2O". Journal of Physical Chemistry a 102 8 (1998): 1365-1370. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000072161000018&KeyUID=WOS:000072161000018.
    10.1021/jp9722824
  60. Kairys, V.; Head, J.D.. "Geometry optimization of charged molecules in an external electric field applied to F-·H2O and I-·H2O". Journal of Physical Chemistry A 102 8 (1998): 1365-1370. http://www.scopus.com/inward/record.url?eid=2-s2.0-0031998862&partnerID=MN8TOARS.
  61. Daujotis, V.; Kairys, V.; Daujotis, V; Kairys, V. "The mechanism of electroreduction of silver cyanide complexes in aqueous electrolytes—II. Interpretation of SERS data". Electrochimica Acta 42 9 (1997): 1345-1350. http://dx.doi.org/10.1016/s0013-4686(96)00288-5.
    10.1016/s0013-4686(96)00288-5
  62. Kairys, V; Head, JD. "A theoretical investigation of adsorbate-induced surface relaxation effects using cluster models: Al on Si(111)". Surface Science 380 2-3 (1997): 283-292. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:A1997XF84300019&KeyUID=WOS:A1997XF84300019.
    10.1016/S0039-6028(97)01577-X
Capítulo de livro
  1. Kairys, Visvaldas; Olechnovic, Kliment; Raškevicius, Vytautas; Matulis, Daumantas. "In Silico Modeling of Inhibitor Binding to Carbonic Anhydrases". In Carbonic Anhydrase as Drug Target, editado por Matulis, Daumantas, 215-232. Springer International Publishing, 2019.
    10.1007/978-3-030-12780-0_15
  2. Alves, Carla S; Kairys, Visvaldas; Fernandes, Miguel X.. "Domain motions associated with substrate and inhibitor binding: The relevance of distance matrixes". In Protein Conformation: New Research, editado por L. B. Roswell, 161-199. Nova Science Publishers, 2008.
    Publicado

Propriedade Intelectual

Patente
  1. Kairys, Visvaldas. 2011. "HIV-1 Protease Inhibitors".
    Retirada
  2. Kairys, Visvaldas. 2008. "HIV-1 Protease Inhibitors".
    Retirada
Atividades

Orientação

Título / Tema
Papel desempenhado 		Curso (Tipo)
Instituição / Organização
2012/09/01 - 2017/09/22 Computational studies of protein and ligand interactions.
Orientador
 Computational chemistry (Doutoramento)
Vilniaus Universitetas, Lituânia