Search Results - "Leontyev, Igor V."

Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models by Leontyev, Igor V, Stuchebrukhov, Alexei A

“…Earlier, using phenomenological approach, we showed that in some cases polarizable models of condensed phase systems can be reduced to nonpolarizable…”
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Polarizable Mean-Field Model of Water for Biological Simulations with AMBER and CHARMM Force Fields by Leontyev, Igor V, Stuchebrukhov, Alexei A

“…Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such…”
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Computation of hydration free energies of organic solutes with an implicit water model by Basilevsky, Mikhail V., Leontyev, Igor V., Luschekina, Sofia V., Kondakova, Olga A., Sulimov, Vladimir B.

“…A new approach for computing hydration free energies ΔGsolv of organic solutes is formulated and parameterized. The method combines a conventional PCM…”
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