(Ala)4-X-(Ala)4 as a model system for the optimization of the χ1 and χ2 amino acid side-chain dihedral empirical force field parameters

Journal of Computational Chemistry

Volumn 34, Issue 7, 2013, Pages 593-603

  Shim, Jihyun ^a   Zhu, Xiao ^a   Best, Robert B ^b   Mackerell Jr , Alexander D ^a  

^a UNIVERSITY OF MARYLAND SCHOOL OF PHARMACY   (United States)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

CHARMM; computational chemistry; folding; molecular dynamics; molecular mechanics; protein; torsion

Indexed keywords

CHARMM; CONDENSED PHASE; CONFORMATIONAL DISTRIBUTION; CONFORMATIONAL PROPERTIES; EMPIRICAL FORCE FIELDS; EXPLICIT SOLVENTS; FOLDING; FORCE FIELDS; FULL CONVERGENCE; HELICAL CONFORMATION; MODEL SYSTEM; MOLECULAR DYNAMICS SIMULATIONS; OVERSAMPLED; PROTEIN SIMULATIONS; REPLICA EXCHANGE SIMULATION; ROTAMERS; SIDE-CHAINS; THEORETICAL STUDY; TORSION PARAMETERS;

AMINO ACIDS; COMPUTATIONAL CHEMISTRY; COMPUTER SIMULATION; CONFORMATIONS; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; OPTIMIZATION; TORSIONAL STRESS;

PROTEINS;

ALANINE; PROTEIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; PROTEIN CONFORMATION;

ALANINE; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; PROTEINS;

EID: 84873712879     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23178     Document Type: Article

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