Polarizable simulations with second order interaction model (POSSIM) force field: Developing parameters for protein side-chain analogues

Journal of Computational Chemistry

Volumn 34, Issue 14, 2013, Pages 1241-1250

  Li, Xinbi ^a   Ponomarev, Sergei Y ^a   Sa, Qina ^a   Sigalovsky, Daniel L ^a   Kaminski, George A ^a  

^a Worcester Polytechnic Institute   (United States)

Author keywords

gas phase dimers; liquid state properties; many body energy; polarizable force fields; protein side chains

Indexed keywords

GASPHASE; LIQUID STATE; MANY-BODY; POLARIZABLE FORCE FIELD; SIDE-CHAINS;

ENZYME INHIBITION; LIQUIDS; MOLECULES; PROTEINS; QUANTUM THEORY;

COMPUTER SIMULATION;

ACETAMIDE; ACETAMIDE DERIVATIVE; ACETIC ACID; BENZENE; IMIDAZOLE; IMIDAZOLE DERIVATIVE; METHANETHIOL; METHYLAMINE; PEPTIDE; PHENOL; PROTEIN; THIOL DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DIMERIZATION; QUANTUM THEORY; THERMODYNAMICS;

ACETAMIDES; ACETIC ACID; BENZENE; COMPUTER SIMULATION; DIMERIZATION; IMIDAZOLES; METHYLAMINES; MODELS, MOLECULAR; PEPTIDES; PHENOL; PROTEINS; QUANTUM THEORY; SULFHYDRYL COMPOUNDS; THERMODYNAMICS;

EID: 84876666675     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23248     Document Type: Article

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