| Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field AG Donchev, NG Galkin, AA Illarionov, OV Khoruzhii, MA Olevanov, ... Proceedings of the National Academy of Sciences 103 (23), 8613-8617, 2006 | 71 | 2006 |
| 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 | 41 | 2018 |
| Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase AG Donchev, NG Galkin, AA Illarionov, OV Khoruzhii, MA Olevanov, ... Journal of computational chemistry 29 (8), 1242-1249, 2008 | 37 | 2008 |
| 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 | 19 | 2022 |
| 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 | 19 | 2016 |
| Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions A Illarionov, S Sakipov, L Pereyaslavets, IV Kurnikov, G Kamath, O Butin, ... Journal of the American Chemical Society 145 (43), 23620-23629, 2023 | 9 | 2023 |
| Polarizable force fields for proteins O Khoruzhii, O Butin, A Illarionov, I Leontyev, M Olevanov, V Ozrin, ... Protein Modelling, 91-134, 2014 | 8 | 2014 |
| Protein–Ligand Binding Free-Energy Calculations with ARROW─ A Purely First-Principles Parameterized Polarizable Force Field G Nawrocki, I Leontyev, S Sakipov, M Darkhovskiy, I Kurnikov, ... Journal of Chemical Theory and Computation 18 (12), 7751-7763, 2022 | 7 | 2022 |
| Neural Network Corrections to Intermolecular Interaction Terms of a Molecular Force Field Capture Nuclear Quantum Effects in Calculations of Liquid Thermodynamic Properties IV Kurnikov, L Pereyaslavets, G Kamath, SN Sakipov, E Voronina, O Butin, ... Journal of Chemical Theory and Computation, 2024 | | 2024 |
| Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions G Kamath, A Illarionov, S Sakipov, L Pereyaslavets, IV Kurnikov, O Butin, ... The Journal of Physical Chemistry A 128 (4), 807-812, 2024 | | 2024 |
| The determination of free energy of hydration of water ions from first principles. O Butin, L Pereyaslavets, G Kamath, A Illarionov, S Sakipov, I Kurnikov, ... | | 2023 |
| PROTEIN MODELLING C Rovira, GG Ferenczy, G Náray-Szabó, O Khoruzhii, O Butin, A Illarionov, ... Structure 91, 134, 2014 | | 2014 |
| AGRICULTURAL SCIENCES A Illarionov, ME Lukin А, V Prokopchuk, M Matusiak, LO Karpenko Т, ... | | |
| Rapidly identifying network communities NG Donchev, AA Illarionov, OV Khoruzhii BIOCHEMISTRY 8613, 8617, 0 | | |
