|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
|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
|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
|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
|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
|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
|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
|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
|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
|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
|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
|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
|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
|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
|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
|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
|Structural and functional analysis of rare missense mutations in human chorionic gonadotrophin β-subunit|
L Nagirnaja, Č Venclovas, K Rull, KC Jonas, H Peltoketo, ...
Molecular Human Reproduction 18 (8), 379-390, 2012
|Comparing ligand interactions with multiple receptors via serial docking|
MX Fernandes, V Kairys, MK Gilson
Journal of chemical information and computer sciences 44 (6), 1961-1970, 2004
|Toward the design of mutation‐resistant enzyme inhibitors: further evaluation of the substrate envelope hypothesis|
V Kairys, MK Gilson, V Lather, CA Schiffer, MX Fernandes
Chemical biology & drug design 74 (3), 234-245, 2009
|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