Visvaldas Kairys

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Miguel X. FernandesUniversity of MadeiraEmail verificata su uma.pt
Michael K GilsonUniversity of California San DiegoEmail verificata su health.ucsd.edu
Daumantas MatulisHead of Department of Biothermodynamics and Drug Design, Vilnius University Institute ofEmail verificata su bti.vu.lt
Celia A SchifferProfessor and Chair of Biochemistry and Molecular Biotechnology, U Mass Chan Medical SchoolEmail verificata su umassmed.edu
Saulius GrazulisSenior research fellow, Vilnius University, Life Sciences Center, Institute of BiotechnologyEmail verificata su ibt.lt
Jan H. JensenUniversity of CopenhagenEmail verificata su chem.ku.dk
Lina BaranauskieneVilnius University Institute of Biotechnology at Life Sciences CenterEmail verificata su bti.vu.lt
Akbar Ali, Ph.D.Associate Professor of Biochemistry & Molecular Pharmacology, University of Massachusetts MedicalEmail verificata su umassmed.edu
Bruce TidorProfessor of Biological Engineering and Computer Science, MITEmail verificata su mit.edu
Vytautas RaškevičiusResearcher, Lithuanian University of Health SciencesEmail verificata su lsmu.lt
Česlovas VenclovasInstitute of Biotechnology, Life Sciences Center, Vilnius UniversityEmail verificata su bti.vu.lt
Pradipta BandyopadhyayProfessor, Jawaharlal Nehru UniversityEmail verificata su mail.jnu.ac.in
Parkkila SeppoProfessor, Tampere UniversityEmail verificata su tuni.fi
Joana Smirnovienė (Gylytė)PhD student, Instititute of Biotechnology, Vilnius UniversityEmail verificata su ibt.lt
Vytenis Arvydas SkeberdisProfessor of biophysics, Lithuanian University of Health SciencesEmail verificata su lsmuni.lt
Mykolas Okulič-KazarinasVilnius UniversityEmail verificata su sa.vu.lt
Andrius MerkysResearcher, Vilnius University Institute of BiotechnologyEmail verificata su ibt.lt
Ashok AspatwarAdjunct Professor in Molecular Biology, Tampere UniversityEmail verificata su tuni.fi
Justina Kazokaitė-AdomaitienėThe Netherlands Cancer Institute, AmsterdamEmail verificata su nki.nl
João RodriguesCQM - Centro de Química da Madeira, University of MadeiraEmail verificata su staff.uma.pt

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Visvaldas Kairys

Vilnius University

Email verificata su bti.vu.lt

computational chemistry


Titolo Ordina per citazioni Ordina per anno Ordina per titolo	Citata da Citata da	Anno
The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry MS Gordon, MA Freitag, P Bandyopadhyay, JH Jensen, V Kairys, ... The Journal of Physical Chemistry A 105 (2), 293-307, 2001	748	2001
COD:: CIF:: Parser: an error-correcting CIF parser for the Perl language A Merkys, A Vaitkus, J Butkus, M Okulič-Kazarinas, V Kairys, S Gražulis Journal of applied crystallography 49 (1), 292-301, 2016	253	2016
QM/MM boundaries across covalent bonds: a frozen localized molecular orbital-based approach for the effective fragment potential method V Kairys, JH Jensen The Journal of Physical Chemistry A 104 (28), 6656-6665, 2000	184	2000
Binding affinity in drug design: experimental and computational techniques V Kairys, L Baranauskiene, M Kazlauskiene, D Matulis, E Kazlauskas Expert opinion on drug discovery 14 (8), 755-768, 2019	148	2019
HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants MD Altman, A Ali, GSK Kumar Reddy, MNL Nalam, SG Anjum, H Cao, ... Journal of the American Chemical Society 130 (19), 6099-6113, 2008	145	2008
Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance MNL Nalam, A Ali, MD Altman, GSKK Reddy, S Chellappan, V Kairys, ... Journal of virology 84 (10), 5368-5378, 2010	138	2010
Screening drug-like compounds by docking to homology models: a systematic study V Kairys, MX Fernandes, MK Gilson Journal of chemical information and modeling 46 (1), 365-379, 2006	108	2006
Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX V Dudutiene, J Matuliene, A Smirnov, DD Timm, A Zubriene, ... Journal of Medicinal Chemistry 57 (22), 9435-9446, 2014	99	2014
Design of mutation‐resistant HIV protease inhibitors with the substrate envelope hypothesis S Chellappan, GS Kiran Kumar Reddy, A Ali, MNL Nalam, SG Anjum, ... Chemical Biology & Drug Design 69 (5), 298-313, 2007	73	2007
Solution Structure and Functional Ligand Screening of HI0719, a Highly Conserved Protein from Bacteria to Humans in the YjgF/YER057c/UK114 Family^, L Parsons, N Bonander, E Eisenstein, M Gilson, V Kairys, J Orban Biochemistry 42 (1), 80-89, 2003	71	2003
Enhanced docking with the mining minima optimizer: Acceleration and side‐chain flexibility V Kairys, MK Gilson Journal of computational chemistry 23 (16), 1656-1670, 2002	70	2002
Evaluation of the substrate envelope hypothesis for inhibitors of HIV‐1 protease S Chellappan, V Kairys, MX Fernandes, C Schiffer, MK Gilson Proteins: structure, function, and bioinformatics 68 (2), 561-567, 2007	68	2007
Enantioseparation and chiral recognition mechanism of new chiral derivatives of xanthones on macrocyclic antibiotic stationary phases C Fernandes, ME Tiritan, Q Cass, V Kairys, MX Fernandes, M Pinto Journal of Chromatography A 1241, 60-68, 2012	60	2012
Genome scale metabolic models as tools for drug design and personalized medicine V Raškevičius, V Mikalayeva, I Antanavičiūtė, I Ceslevičienė, ... PloS one 13 (1), e0190636, 2018	59	2018
Evaluation of the charge penetration energy between non-orthogonal molecular orbitals using the Spherical Gaussian Overlap approximation V Kairys, JH Jensen Chemical Physics Letters 315 (1-2), 140-144, 1999	58	1999
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 … RM Minikis, V Kairys, JH Jensen The Journal of Physical Chemistry A 105 (15), 3829-3837, 2001	55	2001
Mycobacterium tuberculosisβ-Carbonic Anhydrases: Novel Targets for Developing Antituberculosis Drugs A Aspatwar, V Kairys, S Rala, M Parikka, M Bozdag, F Carta, CT Supuran, ... International Journal of Molecular Sciences 20 (20), 5153, 2019	45	2019
Structural model for an AxxxG‐mediated dimer of surfactant‐associated protein C V Kairys, MK Gilson, B Luy European journal of biochemistry 271 (11), 2086-2092, 2004	42	2004
Conformational analysis of processivity clamps in solution demonstrates that tertiary structure does not correlate with protein dynamics J Fang, P Nevin, V Kairys, Č Venclovas, JR Engen, PJ Beuning Structure 22 (4), 572-581, 2014	40	2014
Design of [(2-pyrimidinylthio) acetyl] benzenesulfonamides as inhibitors of human carbonic anhydrases E Čapkauskaitė, A Zubrienė, L Baranauskienė, G Tamulaitienė, ... European Journal of Medicinal Chemistry 51, 259-270, 2012	38	2012

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