Parameter choice matters: Validating probe parameters for use in mixed-solvent simulations

Journal of Chemical Information and Modeling

Volumn 54, Issue 8, 2014, Pages 2190-2199

  Lexa, Katrina W ^a   Goh, Garrett B ^a   Carlson, Heather A ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONE; ACETONITRILE; AROMATIC COMPOUNDS; BINDING ENERGY; BINDING SITES; DISTRIBUTION FUNCTIONS; HYDROGEN BONDS; MAPPING; MOLECULAR DYNAMICS; PHASE SEPARATION; PROBES; PROTEINS;

HYDROGEN BONDING SITES; PARAMETER VALIDATION; POTENTIAL BINDING SITES; PROTEIN FLEXIBILITY; PROTEIN-PROTEIN INTERACTIONS; RADIAL DISTRIBUTION FUNCTIONS; STRUCTURE BASED DRUG DESIGNS; TERNARY SOLVENT SYSTEMS;

SOLVENTS;

2 PROPANOL; ACETAMIDE DERIVATIVE; ACETONE; ACETONITRILE; ACETONITRILE DERIVATIVE; BACTERIAL PROTEIN; IMIDAZOLE; IMIDAZOLE DERIVATIVE; LIGAND; MOLECULAR PROBE; N-METHYLACETAMIDE; PROTEIN BINDING; PYRIMIDINE; PYRIMIDINE DERIVATIVE; SOLVENT; THERMOLYSIN; WATER;

BINDING SITE; CHEMICAL PHENOMENA; CHEMISTRY; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR PROBE; THERMODYNAMICS;

2-PROPANOL; ACETAMIDES; ACETONE; ACETONITRILES; BACTERIAL PROTEINS; BINDING SITES; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; IMIDAZOLES; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR PROBES; PROTEIN BINDING; PYRIMIDINES; SOLVENTS; THERMODYNAMICS; THERMOLYSIN; WATER;

EID: 84906535895     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400741u     Document Type: Article

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