Alexey Illarionov

Accurate determination of solvation free energies of neutral organic compounds from first principles

Leonid Pereyaslavets, Ganesh Kamath, Oleg Butin et al. · Nature Communications · 2022 · 43 citations · Full text

On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations

Leonid Pereyaslavets, Igor V. Kurnikov, Ganesh Kamath et al. · Proceedings of the National Academy of Sciences · 2018 · 41 citations · Full text

Biophysical Modeling, Engineering, Nuclear Physics +22

Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase

Alexander Donchev, N. G. Galkin, Alexey Illarionov et al. · Journal of Computational Chemistry · 2007 · 30 citations

Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions

Alexey Illarionov, Serzhan Sakipov, Leonid Pereyaslavets et al. · Journal of the American Chemical Society · 2023 · 28 citations · Full text

Engineering, Molecular Biology, Computational Chemistry +21

Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields

Ganesh Kamath, Igor V. Kurnikov, Boris Fain et al. · Journal of Computer-Aided Molecular Design · 2016 · 20 citations

Sampl5 Drug-like Compounds, Medicine, Cyclohexane-water Distribution Coefficient +7