Parameterization of a geometric flow implicit solvation model

Journal of Computational Chemistry

Volumn 34, Issue 8, 2013, Pages 687-695

  Thomas, Dennis G ^a   Chun, Jaehun ^a   Chen, Zhan ^b   Wei, Guowei ^c   Baker, Nathan A ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF MINNESOTA   (United States)

^c MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

continuum; geometric flow; implicit; parameterization; partial differential equation; solvation

Indexed keywords

BULK SOLVENTS; CHARACTERISTIC FUNCTIONS; CONTINUUM; DIELECTRIC COEFFICIENT; DIELECTRIC INTERFACE; DIELECTRIC PROFILES; EXPLICIT SOLVENTS; GEOMETRIC DESCRIPTION; GEOMETRIC FLOWS; GEOMETRIC MODELS; HYDRATION FREE ENERGIES; IMPLICIT; IMPLICIT SOLVATION MODELS; IMPLICIT SOLVENT MODEL; MAIN PARAMETERS; MICROSCOPIC SURFACE; MOLECULAR SOLVATION; NON-POLAR; PREDICTION ACCURACY; PREDICTIVE POWER; SMALL ORGANIC MOLECULES; SOLUTE MOLECULES; SOLUTE-SOLVENT INTERACTION; SOLVATION MODELS; SOLVENT DENSITY; SOLVENT PRESSURE; SPATIALLY HOMOGENEOUS;

FREE ENERGY; GEOMETRY; MOLECULES; PARAMETERIZATION; PARTIAL DIFFERENTIAL EQUATIONS; SOLVATION; SURFACE TENSION;

SOLVENTS;

SOLVENT;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY;

MODELS, CHEMICAL; MOLECULAR STRUCTURE; SOLVENTS;

EID: 84874284023     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23181     Document Type: Article

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