Computation of hydration free energies of organic solutes with an implicit water model

Journal of Computational Chemistry

Volumn 27, Issue 5, 2006, Pages 552-570

  Basilevsky, Mikhail V ^a,b   Leontyev, Igor V ^a   Luschekina, Sofia V ^c   Kondakova, Olga A ^c   Sulimov, Vladimir B ^c  

^a KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

^b PHOTOCHEMISTRY CENTER   (Russian Federation)

^c MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Hydration free energies; Implicit water model; Organic solutes

Indexed keywords

ALGORITHMS; ATOMS; ELECTROSTATICS; ERRORS; HYDRATION; HYDROGEN BONDS; ORGANIC COMPOUNDS; SOLUTIONS; VAN DER WAALS FORCES;

CAVITATION COMPONENT; HYDRATION FREE ENERGIES; IMPLICIT WATER MODEL; LENNARD JONES (LJ) TYPE POTENTIALS; ORGANIC SOLUTES;

FREE ENERGY;

ORGANIC COMPOUND; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; THERMODYNAMICS;

COMPUTER SIMULATION; MODELS, CHEMICAL; ORGANIC CHEMICALS; THERMODYNAMICS; WATER;

EID: 33645282779     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20332     Document Type: Article

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