Hydration in discrete water. A mean field, cellular automata based approach to calculating hydration free energies

Journal of Physical Chemistry B

Volumn 114, Issue 26, 2010, Pages 8667-8675

  Setny, Piotr ^a,b   Zacharias, Martin ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF WARSAW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CELLULAR AUTOMATA; FREE ENERGY; HYDRATION; HYDROGEN BONDS; MOLECULES; PATTERN RECOGNITION SYSTEMS; SURFACE TENSION; TRANSLATION (LANGUAGES);

BCC-GRID; COMPUTATIONALLY EFFICIENT; EFFECTIVE HAMILTONIAN; ELECTROSTATIC INTERACTIONS; FORCE FIELDS; HYDRATION FREE ENERGIES; HYDROGEN BONDINGS; MEAN FIELD; MEAN FIELD APPROACH; MICROSCOPIC SURFACE; NON-POLAR; PROTEIN STRUCTURES; SATISFACTORY PREDICTIONS; SOLUTE DISPERSIONS; SOLVATION MODELS; SOLVENT-SOLVENT INTERACTIONS; WATER MOLECULE; WATER-WATER;

SOLVENTS;

SOLVENT; WATER;

CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; SURFACE TENSION; THERMODYNAMICS;

MODELS, MOLECULAR; MOLECULAR CONFORMATION; SOLVENTS; SURFACE TENSION; THERMODYNAMICS; WATER;

EID: 77954345569     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp102462s     Document Type: Article

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