A. Illarionov

Polarizable Force Fields for Proteins

B. Fain, I. Leontyev, L. Pereyaslavets, 2014 .

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

M. Levitt, B. Fain, R. Kornberg, 2018, Proceedings of the National Academy of Sciences.

Protein–Ligand Binding Free-Energy Calculations with ARROW—A Purely First-Principles Parameterized Polarizable Force Field

Dhilon S. Patel, M. Levitt, G. Crooks, 2022, Journal of chemical theory and computation.

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

M. Levitt, B. Fain, R. Kornberg, 2022, Nature communications.

Calculation of non-coplanar electron-impact ionization of xenon

A. Stauffer, A. Illarionov, 2012 .

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

Nikolay G. Galkin, Alexey A. Illarionov, Michael A. Olevanov, 2008, J. Comput. Chem..

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

M. Levitt, B. Fain, R. Kornberg, 2022, Nature Communications.

Water properties from first principles: simulations by a general-purpose quantum mechanical polarizable force field.

M. V. Subbotin, V I Tarasov, A. Donchev, 2006, Proceedings of the National Academy of Sciences of the United States of America.

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

B. Fain, R. Kornberg, S. Sankaranarayanan, 2023, Journal of the American Chemical Society.

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

Ganesh Kamath, Igor Kurnikov, Boris Fain, 2016, Journal of Computer-Aided Molecular Design.