Geometry optimization of molecules in solution: Joint use of the mean field approximation and the free-energy gradient method

Journal of Chemical Physics

Volumn 118, Issue 1, 2003, Pages 255-263

  Galván, I Fdez ^a   Sanchez M L ^a   Martin M E ^a   Olivares del Valle, F J ^a   Aguilar, M A ^a  

^a UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL REACTIONS; ELECTROSTATICS; FREE ENERGY; GEOMETRY; GRADIENT METHODS; MOLECULAR DYNAMICS; OPTIMIZATION; QUANTUM THEORY; SOLUTIONS;

AQUEOUS WATER; AVERAGE SOLVENT ELECTROSTATIC POTENTIAL DYNAMICS; FORMAMIDE; FREE ENERGY GRADIENT METHOD; MEAN FIELD APPROXIMATION; MULTIDIMENSIONAL GEOMETRY OPTIMIZATION; SOLUTE POLARIZATION;

MOLECULAR PHYSICS;

EID: 0037255121     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1525798     Document Type: Article

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