| Accounting for electronic polarization in non-polarizable force fields I Leontyev, A Stuchebrukhov Physical Chemistry Chemical Physics 13 (7), 2613-2626, 2011 | 532 | 2011 |
| Electronic continuum model for molecular dynamics simulations IV Leontyev, AA Stuchebrukhov The Journal of chemical physics 130 (8), 2009 | 221 | 2009 |
| Electronic continuum model for molecular dynamics simulations of biological molecules IV Leontyev, AA Stuchebrukhov Journal of chemical theory and computation 6 (5), 1498-1508, 2010 | 170 | 2010 |
| Electronic polarizability and the effective pair potentials of water IV Leontyev, AA Stuchebrukhov Journal of chemical theory and computation 6 (10), 3153-3161, 2010 | 121 | 2010 |
| Polarizable mean-field model of water for biological simulations with AMBER and CHARMM force fields IV Leontyev, AA Stuchebrukhov Journal of chemical theory and computation 8 (9), 3207-3216, 2012 | 119 | 2012 |
| Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models IV Leontyev, AA Stuchebrukhov The Journal of chemical physics 141 (1), 2014 | 104 | 2014 |
| Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects IV Leontyev, MV Vener, IV Rostov, MV Basilevsky, MD Newton The Journal of chemical physics 119 (15), 8024-8037, 2003 | 73 | 2003 |
| Similarity of cytochrome c oxidases in different organisms DM Popovic, IV Leontyev, DG Beech, AA Stuchebrukhov Proteins: Structure, Function, and Bioinformatics 78 (12), 2691-2698, 2010 | 55 | 2010 |
| Application of the linearized MD approach for computing equilibrium solvation free energies of charged and dipolar solutes in polar solvents MV Vener, IV Leontyev, YA Dyakov, MV Basilevsky, MD Newton The Journal of Physical Chemistry B 106 (50), 13078-13088, 2002 | 52 | 2002 |
| On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations L Pereyaslavets, I Kurnikov, G Kamath, O Butin, A Illarionov, I Leontyev, ... Proceedings of the National Academy of Sciences 115 (36), 8878-8882, 2018 | 45 | 2018 |
| Dipole moment and binding energy of water in proteins from crystallographic analysis A Morozenko, IV Leontyev, AA Stuchebrukhov Journal of Chemical Theory and Computation 10 (10), 4618-4623, 2014 | 41 | 2014 |
| Accurate determination of solvation free energies of neutral organic compounds from first principles L Pereyaslavets, G Kamath, O Butin, A Illarionov, M Olevanov, I Kurnikov, ... Nature communications 13 (1), 414, 2022 | 30 | 2022 |
| Computations of solvation free energies for polyatomic ions in water in terms of a combined molecular–continuum approach MV Vener, IV Leontyev, MV Basilevsky The Journal of chemical physics 119 (15), 8038-8046, 2003 | 29 | 2003 |
| The binomial cell model of hydrophobic solvation VV Alexandrovsky, MV Basilevsky, IV Leontyev, MA Mazo, VB Sulimov The Journal of Physical Chemistry B 108 (40), 15830-15840, 2004 | 28 | 2004 |
| Theory and computation of electron transfer reorganization energies with continuum and molecular solvent models IV Leontyev, MV Basilevsky, MD Newton Theoretical Chemistry Accounts 111, 110-121, 2004 | 28 | 2004 |
| Docking and migration of carbon monoxide in nitrogenase: the case for gated pockets from infrared spectroscopy and molecular dynamics LB Gee, I Leontyev, A Stuchebrukhov, AD Scott, V Pelmenschikov, ... Biochemistry 54 (21), 3314-3319, 2015 | 26 | 2015 |
| The reorganization energy of electron transfer in nonpolar solvents: Molecular level treatment of the solvent IV Leontyev, M Tachiya The Journal of chemical physics 123 (22), 2005 | 22 | 2005 |
| Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents IV Leontyev, AV Tovmash, MV Vener, IV Rostov, MV Basilevsky Chemical physics 319 (1-3), 4-15, 2005 | 22 | 2005 |
| Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields G Kamath, I Kurnikov, B Fain, I Leontyev, A Illarionov, O Butin, ... Journal of computer-aided molecular design 30 (11), 977-988, 2016 | 21 | 2016 |
| Dielectric relaxation of cytochrome c oxidase: Comparison of the microscopic and continuum models IV Leontyev, AA Stuchebrukhov The Journal of chemical physics 130 (8), 2009 | 21 | 2009 |
