Develop and test a solvent accessible surface area-based model in conformational entropy calculations

Journal of Chemical Information and Modeling

Volumn 52, Issue 5, 2012, Pages 1199-1212

  Wang, Junmei ^a   Hou, Tingjun ^b  

^a UNIVERSITY OF TEXAS SOUTHWESTERN MEDICAL CENTER   (United States)

^b SOOCHOW UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BIOINFORMATICS; CONFORMATIONS; ENTROPY; FREE ENERGY; INFORMATION DISSEMINATION; LIGANDS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NUCLEIC ACIDS; PROTEINS; SOFTWARE TESTING; SOLVENTS; SURFACE TESTING; TESTING;

ACRONYMS AND ABBREVIATIONS; CORRELATION COEFFICIENT; GENERALIZED BORN SURFACE AREAS (GBSA); HIGH-THROUGHPUT SCREENING; MOLECULAR DYNAMICS SIMULATIONS; POISSON BOLTZMANN SURFACE AREAS (PBSA); SOLVENT ACCESSIBLE SURFACE AREAS; THERMODYNAMIC INTEGRATION;

BINDING ENERGY;

DNA; PROTEIN; SOLVENT;

ARTICLE; CHEMISTRY; CONFORMATION; DRUG DESIGN; ENTROPY; METABOLISM; MOLECULAR DYNAMICS; PROTEIN BINDING;

DNA; DRUG DESIGN; ENTROPY; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEINS; SOLVENTS;

EID: 84861520787     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300064d     Document Type: Article

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