Refining the description of peptide backbone conformations improves protein simulations using the GROMOS 53A6 force field

Journal of Computational Chemistry

Volumn 30, Issue 4, 2009, Pages 645-660

  Cao, Zanxia ^a   Lin, Zhixiong ^a   Wang, Jun ^a   Liu, Haiyan ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

Force field refinement; Hydrogen bond; Protein simulation; Ramachandran free energy surface

Indexed keywords

AMINES; BINDING SITES; CONFORMATIONS; DYNAMICS; FREE ENERGY; HYDROGEN; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; OXYGEN; PROTEINS; REFINING; TWO DIMENSIONAL;

CHARGE MODELS; CONDENSED-PHASE; CONFORMATION DISTRIBUTIONS; DI-PEPTIDES; DIHEDRAL ANGLES; DIPEPTIDE; FORCE FIELD REFINEMENT; FORCE FIELDS; FREE ENERGY SURFACES; MOLECULAR DYNAMICS SIMULATIONS; NON-BONDED INTERACTIONS; PARAMETER SETS; PEPTIDE BACKBONES; PROTEIN SIMULATION; QUANTUM MECHANICALS; RAMACHANDRAN FREE ENERGY SURFACE; RELATIVE FREE ENERGIES; SAMPLING ERRORS; THERMODYNAMICS DATUM; TORSIONAL ANGLES; UMBRELLA SAMPLINGS;

HYDROGEN BONDS;

PROTEIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; PROTEIN SECONDARY STRUCTURE; TECHNIQUE; THERMODYNAMICS;

COMPUTER SIMULATION; HYDROGEN BONDING; METHODS; MODELS, MOLECULAR; PROTEIN STRUCTURE, SECONDARY; PROTEINS; THERMODYNAMICS;

EID: 60849090201     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21092     Document Type: Article

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