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I. Leontyev · SciRah

Researcher profile · Semantic Scholar

I. Leontyev

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I. Leontyev — researcher profile on SciRah

h-index: 17
Works: 34
Citations: 1,706

Most-cited papers

Accounting for electronic polarization in non-polarizable force fields.
I. Leontyev, A. Stuchebrukhov
2011Physical Chemistry, Chemical Physics - PCCP497 citations Open access
Semantic Scholar
Electronic continuum model for molecular dynamics simulations.
I. Leontyev, A. Stuchebrukhov
2009Journal of Chemical Physics218 citations Open access
Semantic Scholar
Electronic continuum model for molecular dynamics simulations of biological molecules
I. Leontyev, A. Stuchebrukhov
2010Journal of Chemical Theory and Computation166 citations Open access
Semantic Scholar
Polarizable Mean-Field Model of Water for Biological Simulations with Amber and Charmm force fields
I. Leontyev, A. Stuchebrukhov
2012Journal of Chemical Theory and Computation117 citations Open access
Semantic Scholar
Electronic Polarizability and the Effective Pair Potentials of Water
I. Leontyev, A. Stuchebrukhov
2010Journal of Chemical Theory and Computation117 citations Open access
Semantic Scholar
Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models.
I. Leontyev, A. Stuchebrukhov
2014Journal of Chemical Physics91 citations Open access
Semantic Scholar
Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects
I. Leontyev, M. Vener, I. Rostov, M. Basilevsky +1 more
200365 citations
Semantic Scholar
On Similarity of Cytochrome c Oxidases in Different Organisms
D. Popović, I. Leontyev, D. Beech, A. Stuchebrukhov
2010Proteins: Structure, Function, and Bioinformatics52 citations Open access
Semantic Scholar
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
Semantic Scholar
Application of the Linearized MD Approach for Computing Equilibrium Solvation Free Energies of Charged and Dipolar Solutes in Polar Solvents
M. Vener, I. Leontyev, Y. Dyakov, † and M. V. Basilevsky +1 more
200243 citations
Semantic Scholar
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
Semantic Scholar
Dipole Moment and Binding Energy of Water in Proteins from Crystallographic Analysis
A. Morozenko, I. Leontyev, A. Stuchebrukhov
2014Journal of Chemical Theory and Computation39 citations Open access
Semantic Scholar
Dynamic and Electronic Polarization Corrections to the Dielectric Constant of Water.
Ardavan Farahvash, I. Leontyev, A. Stuchebrukhov
2018Journal of Physical Chemistry A23 citations
Semantic Scholar
Computations of solvation free energies for polyatomic ions in water in terms of a combined molecular-continuum approach
M. Vener, I. Leontyev, M. Basilevsky
200321 citations
Semantic Scholar
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
Semantic Scholar
Docking and Migration of Carbon Monoxide in Nitrogenase: The Case for Gated Pockets from IR Spectroscopy and Molecular Dynamics
L. Gee, I. Leontyev, A. Stuchebrukhov, A. D. Scott +2 more
2015Biochemistry20 citations Open access
Semantic Scholar
Dielectric relaxation of cytochrome c oxidase: Comparison of the microscopic and continuum models.
I. Leontyev, A. Stuchebrukhov
2009Journal of Chemical Physics20 citations Open access
Semantic Scholar
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
Semantic Scholar
Computation of hydration free energies of organic solutes with an implicit water model
M. Basilevsky, I. Leontyev, S. V. Luschekina, O. Kondakova +1 more
2006Journal of Computational Chemistry15 citations
Semantic Scholar
Theory and computation of electron transfer reorganization energies with continuum and molecular solvent models
I. Leontyev, M. Basilevsky, M. Newton
200415 citations
Semantic Scholar
Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents
I. Leontyev, A. Tovmash, M. Vener, I. Rostov +1 more
200514 citations
Semantic Scholar
The Binomial Cell Model of Hydrophobic Solvation
V. Alexandrovsky, M. V. Basilevsky, I. Leontyev, M. Mazo +1 more
200413 citations
Semantic Scholar
The reorganization energy of electron transfer in nonpolar solvents: molecular level treatment of the solvent.
I. Leontyev, M. Tachiya
2005Journal of Chemical Physics11 citations
Semantic Scholar
Quinone binding in respiratory complex I: Going through the eye of a needle. The squeeze-in mechanism of passing the narrow entrance of the quinone site
Nithin Dhananjayan, Panyue Wang, I. Leontyev, A. Stuchebrukhov
2021Photochemical and Photobiological Sciences9 citations Open access
Semantic Scholar
Excluded volume effect for large and small solutes in water.
Mikhail V. Basilevsky, F. Grigoriev, I. Leontyev, V. Sulimov
2005Journal of Physical Chemistry A7 citations
Semantic Scholar
Polarizable Force Fields for Proteins
O. Khoruzhii, O. Butin, A. Illarionov, I. Leontyev +4 more
20146 citations
Semantic Scholar
Potential of mean force for ion pairs in non-aqueous solvents. Comparison of polarizable and non-polarizable MD simulations
A. Odinokov, I. Leontyev, Mikhail V. Basilevsky, N. Petrov
20116 citations
Semantic Scholar
Molecular level approaches for investigation of electron transfer in nonpolar solvents.
I. Leontyev, M. Tachiya
2007Journal of Chemical Physics5 citations
Semantic Scholar
Some Like It Hot –Structural Changes in Extremophile Rubredoxin at 120 °C
T. Doukov, I. Leontyev, F. Jenney, Dominic George +1 more
2025Angewandte Chemie2 citations
Semantic Scholar
Mechanical Allosteric Couplings of Redox-Induced Conformational Changes in Respiratory Complex I.
Panyue Wang, I. Leontyev, A. Stuchebrukhov
2022Journal of Physical Chemistry B2 citations
Semantic Scholar
Quinone binding in respiratory complex I: Going through the eye of a needle. The squeeze-in mechanism of passing the narrow entrance of the quinone site
Nithin Dhananjayan, Panyue Wang, I. Leontyev, A. Stuchebrukhov
20221 citations Open access
Semantic Scholar
Mechanical allosteric couplings of redox-induced conformational changes in respiratory complex I.
Panyue Wang, I. Leontyev, A. Stuchebrukhov
2023Biophysical Journal0 citations Open access
Semantic Scholar
A Gated Substrate Channel Revealed in Nitrogenase through a Combined IR and Molecular Dynamics Study
L. Gee, I. Leontyev, A. Stuchebrukhov, A. D. Scott +1 more
20160 citations Open access
Semantic Scholar
In Silico Dynamics of Carbon Monoxide in the Active Site Pocket of Nitrogenase
L. Gee, I. Leontyev, S. Cramer
20140 citations Open access
Semantic Scholar
Molecular Dynamics II
Jia-Ning Li, Amanda L. Jonsson, S. Jakobtorweihen, Mee Y. Shelley +12 more
20140 citations
Semantic Scholar

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