Publications by authors named "Oleg Butin"

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The Determination of Free Energy of Hydration of Water Ions from First Principles.
Oleg Butin, Leonid Pereyaslavets, Ganesh Kamath, Alexey Illarionov, Serzhan Sakipov

J Chem Theory Comput· June 2024

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Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions.
Ganesh Kamath, Alexey Illarionov, Serzhan Sakipov, Leonid Pereyaslavets, Igor V Kurnikov, Oleg Butin

J Phys Chem A· February 2024

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Neural Network Corrections to Intermolecular Interaction Terms of a Molecular Force Field Capture Nuclear Quantum Effects in Calculations of Liquid Thermodynamic Properties.
Igor V Kurnikov, Leonid Pereyaslavets, Ganesh Kamath, Serzhan N Sakipov, Ekaterina Voronina, Oleg Butin

J Chem Theory Comput· February 2024

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Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions.
Alexey Illarionov, Serzhan Sakipov, Leonid Pereyaslavets, Igor V Kurnikov, Ganesh Kamath, Oleg Butin

J Am Chem Soc· November 2023

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Protein-Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field.
Grzegorz Nawrocki, Igor Leontyev, Serzhan Sakipov, Mikhail Darkhovskiy, Igor Kurnikov, Oleg Butin

J Chem Theory Comput· December 2022

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Accurate determination of solvation free energies of neutral organic compounds from first principles.
Leonid Pereyaslavets, Ganesh Kamath, Oleg Butin, Alexey Illarionov, Michael Olevanov

Nat Commun· January 2022

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On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations.
Leonid Pereyaslavets, Igor Kurnikov, Ganesh Kamath, Oleg Butin, Alexey Illarionov

Proc Natl Acad Sci U S A· September 2018

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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, Igor Leontyev, Alexey Illarionov, Oleg Butin

J Comput Aided Mol Des· November 2016

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