| 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 |
Miguel X. FernandesUniversity of Madeira確認したメール アドレス: uma.pt