Benchmarking the thermodynamic analysis of water molecules around a model beta sheet

Journal of Computational Chemistry

Volumn 33, Issue 15, 2012, Pages 1383-1392

  Huggins, David J ^a,b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

correlations; enthalpy; entropy; inhomogeneous fluid solvation theory; protein; solvation; thermodynamics; water

Indexed keywords

AQUEOUS PHASE; BETA-SHEET; BULK WATER; CORRELATIONS; ENGINEERED SYSTEMS; IN-LINE; INHOMOGENEOUS FLUIDS; INTERMOLECULAR INTERACTIONS; MONTE CARLO SIMULATION; ORIENTATIONAL CORRELATIONS; PROTEIN SURFACE; SIMILAR PATTERN; SOLVATION THEORY; THERMO DYNAMIC ANALYSIS; WATER MODELS; WATER MOLECULE; WATER-WATER;

COMPUTER SIMULATION; ENTHALPY; ENTROPY; FREE ENERGY; HYDRATION; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PROTEINS; SOLVATION; THERMOANALYSIS; THERMODYNAMICS; WATER;

MOLECULES;

PROTEIN; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; PROTEIN SECONDARY STRUCTURE; QUALITY CONTROL; THERMODYNAMICS;

BENCHMARKING; MODELS, MOLECULAR; PROTEIN STRUCTURE, SECONDARY; PROTEINS; THERMODYNAMICS; WATER;

EID: 84860354431     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22971     Document Type: Article

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