B. Fain

Most-cited papers

Automatic classification of protein structure by using Gauss integrals
P. Røgen, B. Fain
2002Proceedings of the National Academy of Sciences of the United States of America225 citations Open access
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CONFORMATIONS OF LINEAR DNA
B. Fain, J. Rudnick, S. Östlund
1996106 citations Open access
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Determination of optimal
B. Fain, Y. Xia, M. Levitt
200160 citations
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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 +6 more
2018Proceedings of the National Academy of Sciences of the United States of America44 citations Open access
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Accurate determination of solvation free energies of neutral organic compounds from first principles
L. Pereyaslavets, G. Kamath, O. Butin, A. Illarionov +21 more
2022Nature Communications41 citations Open access
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Funnel sculpting for in silico assembly of secondary structure elements of proteins
B. Fain, M. Levitt
2003Proceedings of the National Academy of Sciences of the United States of America40 citations Open access
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Conformations of closed DNA.
B. Fain, J. Rudnick
1999Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics33 citations Open access
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A novel method for sampling alpha-helical protein backbones.
B. Fain, M. Levitt
2000Journal of Molecular Biology31 citations Open access
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Design of an optimal Chebyshev‐expanded discrimination function for globular proteins
B. Fain, Yu-Hao Xia, M. Levitt
2002Protein Science29 citations Open access
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Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions
A. Illarionov, S. Sakipov, Leonid Pereyaslavets, I. Kurnikov +17 more
2023Journal of the American Chemical Society28 citations Open access
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Protein–Ligand Binding Free-Energy Calculations with ARROW—A Purely First-Principles Parameterized Polarizable Force Field
Grzegorz Nawrocki, I. Leontyev, S. Sakipov, Mikhail Darkhovskiy +17 more
2022Journal of Chemical Theory and Computation20 citations Open access
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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 +4 more
2016Journal of Computer-Aided Molecular Design15 citations
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The Determination of Free Energy of Hydration of Water Ions from First Principles
O. Butin, Leonid Pereyaslavets, Ganesh Kamath, A. Illarionov +14 more
2024Journal of Chemical Theory and Computation11 citations Open access
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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
I. Kurnikov, Leonid Pereyaslavets, Ganesh Kamath, S. Sakipov +13 more
2024Journal of Chemical Theory and Computation11 citations Open access
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Determination of optimal Chebyshev-expanded hydrophobic discrimination function for globular proteins
B. Fain, Yu-Hao Xia, M. Levitt
2001IBM Journal of Research and Development9 citations
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Polarizable Force Fields for Proteins
O. Khoruzhii, O. Butin, A. Illarionov, I. Leontyev +4 more
20146 citations
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Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions
Ganesh Kamath, A. Illarionov, S. Sakipov, Leonid Pereyaslavets +15 more
2024Journal of Physical Chemistry A4 citations Open access
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Neural Network Perturbation Theory (NNPT): Learning Residual Corrections from Exact Solutions
Zhenhao Chen, Mutian Shen, B. Fain, Z. Nussinov
20251 citations
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Conformations of Circular DNA
B. Fain, J. Rudnick
19971 citations
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Verification of a Schumann Resonance Inversion Method for Global Lightning Activity in Absolute Units
E. Williams, A. Guha, Ya-Kun Liu, R. Boldi +24 more
20170 citations
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Improved protein structure selection using decoy-dependent discriminatory functions
Kai Wang, B. Fain, Michael Levitt, R. Samudrala
2004BMC Structural Biology0 citations Open access
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Method for Sampling Alpha-Helical Protein Backbones
B. Fain, M. Levitt
20000 citations
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Collective motion sampling in proteins and DNA
B. Fain
20000 citations Open access
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