Influence of the solvent representation on vibrational entropy calculations: Generalized born versus distance-dependent dielectric model

Journal of Computational Chemistry

Volumn 33, Issue 9, 2012, Pages 1004-1013

  Kopitz, Hannes ^a   Cashman, Daniel A ^a   Pfeiffer Marek, Stefania ^b   Gohlke, Holger ^a  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b SANOFI AVENTIS DEUTSCHLAND GMBH   (Germany)

Author keywords

AMBER; binding free energy; molecular recognition; NAB; protein ligand binding

Indexed keywords

BINDING FREE ENERGY; BIOMACROMOLECULES; COMPLEX FORMATIONS; DIELECTRIC MODELS; ENERGY LANDSCAPE; EXPLICIT SOLVENTS; EXPLICIT WATER; GENERALIZED BORN; HARMONIC MODEL; IMPLICIT SOLVENT MODEL; LIGAND BINDING; NAB; POLAR INTERACTIONS; PROTEIN-LIGAND BINDING; SECOND DERIVATIVES; SOLVATION MODELS; SOLVENT ACCESSIBLE SURFACE AREAS; SOLVENT MODEL; STRUCTURAL DECOMPOSITION; STRUCTURAL DEVIATIONS; VIBRATIONAL ENTROPY;

AMBER; BINDING ENERGY; ESTIMATION; HARMONIC ANALYSIS; LIGANDS; MOLECULAR RECOGNITION; NUCLEIC ACIDS; SOLVATION; SOLVENTS;

ENTROPY;

LIGAND; SOLVENT; TRYPSIN;

ANIMAL; ARTICLE; CHEMISTRY; ENTROPY; HUMAN; METABOLISM; MOLECULAR DYNAMICS; PROTEIN BINDING; PROTEIN DATABASE;

ANIMALS; DATABASES, PROTEIN; ENTROPY; HUMANS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; SOLVENTS; TRYPSIN;

EID: 84857448586     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22933     Document Type: Article

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