Origin of parameter degeneracy and molecular shape relationships in geometric-flow calculations of solvation free energies

Journal of Chemical Physics

Volumn 139, Issue 20, 2013, Pages

  Daily, Michael D ^a   Chun, Jaehun ^a   Heredia Langner, Alejandro ^a   Wei, Guowei ^b   Baker, Nathan A ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOPHYSICAL STUDIES; COMPUTATIONAL RESOURCES; EXPERIMENTAL PARAMETERS; EXPERIMENTAL VALUES; GEOMETRIC ANALYSIS; IMPLICIT SOLVENT MODEL; LINEAR RELATIONSHIPS; SOLVATION FREE ENERGIES;

FREE ENERGY; SOLVATION; SOLVENTS; STATISTICAL TESTS; SURFACE TENSION;

GEOMETRY;

SOLVENT;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; SURFACE TENSION; THERMODYNAMICS;

COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; SOLVENTS; SURFACE TENSION; THERMODYNAMICS;

EID: 84903367227     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4832900     Document Type: Article

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