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Volumn 26, Issue 3, 2005, Pages 283-293
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Development of a multipoint model for sulfur in proteins: A new parametrization scheme to reproduce high-level ab initio interaction energies
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Author keywords
Force field parameters; Hydrogen bonds to sulfur; MP2; Potential energy surface
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Indexed keywords
COMPUTER SIMULATION;
CRYSTAL STRUCTURE;
HYDROGEN BONDS;
MATHEMATICAL MODELS;
MOLECULAR DYNAMICS;
PARAMETER ESTIMATION;
POTENTIAL ENERGY;
QUANTUM THEORY;
STABILITY;
FORCE FIELD PARAMETERS;
HYDROGEN BONDS TO SULFUR;
MP2;
POTENTIAL ENERGY SURFACE;
SULFUR;
BMS 184394;
LIGAND;
MYXOBACTER ALPHA LYTIC PROTEINASE;
MYXOBACTER ALPHA-LYTIC PROTEINASE;
NAPHTHALENE DERIVATIVE;
PROTEIN;
RETINOIC ACID RECEPTOR;
SERINE PROTEINASE;
SULFUR;
ARTICLE;
BINDING SITE;
CHEMICAL MODEL;
CHEMICAL STRUCTURE;
CHEMISTRY;
COMPUTER PROGRAM;
COMPUTER SIMULATION;
HUMAN;
HYDROGEN BOND;
STEREOISOMERISM;
THERMODYNAMICS;
BINDING SITES;
COMPUTER SIMULATION;
HUMANS;
HYDROGEN BONDING;
LIGANDS;
MODELS, CHEMICAL;
MODELS, MOLECULAR;
NAPHTHALENES;
PROTEINS;
RECEPTORS, RETINOIC ACID;
SERINE ENDOPEPTIDASES;
SOFTWARE;
STEREOISOMERISM;
SULFUR;
THERMODYNAMICS;
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EID: 13444311955
PISSN: 01928651
EISSN: None
Source Type: Journal
DOI: 10.1002/jcc.20163 Document Type: Article |
Times cited : (13)
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References (29)
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