Accuracy of free energies of hydration using CM1 and CM3 atomic charges

Journal of Computational Chemistry

Volumn 25, Issue 11, 2004, Pages 1322-1332

  Udier Blagović, Marina ^a   Morales De Tirado, Patricia ^a   Pearlman, Shoshannah A ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

Am1; Pm3; Charge model; Free energy of hydration; Partial atomic charges

Indexed keywords

COMPUTER SIMULATION; ELECTROSTATICS; FREE ENERGY; HYDRATION; HYDROGEN BONDS; METHANE; MOLECULAR DYNAMICS; MONTE CARLO METHODS; ORGANIC COMPOUNDS; PERTURBATION TECHNIQUES; SURFACE PROPERTIES; WATER;

CHARGE MODEL; ELECTROSTATIC POTENTIAL SURFACE; LENNARD-JONES PARAMETERS; METHYLACETAMIDE; PATRIAL ATOMIC CHARGES; WAVE FUNCTIONS;

ATOMIC PHYSICS;

EID: 3142707941     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20059     Document Type: Article

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