Using one-step perturbation to predict the effect of changing force-field parameters on the simulated folding equilibrium of a β-peptide in solution

Journal of Computational Chemistry

Volumn 31, Issue 13, 2010, Pages 2419-2427

  Lin, Zhixiong ^a,b   Liu, Haiyan ^b   Van Gunsteren, WIlfred F ^a  

^a ETH ZURICH   (Switzerland)

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

Author keywords

peptide; Force field; Free enthalpy calculation; One step perturbation; Peptide folding

Indexed keywords

CONTROL SIMULATION; CUT-OFF; FIELD DEVELOPMENT; FIELD PARAMETERS; FORCE CONSTANTS; FORCE FIELDS; FREE ENTHALPY; METHANOL SOLUTION; MOLECULAR SIMULATIONS; NONBONDED INTERACTION; ONE-STEP PERTURBATION; ORDERS OF MAGNITUDE; PARTIAL CHARGES; PEPTIDE FOLDING; REACTION FIELDS; SOLVENT MODEL; SOLVENT MOLECULES; TORSIONAL ENERGIES;

COMPUTER SIMULATION; ENTHALPY; EQUILIBRIUM CONSTANTS; HYDROGEN BONDS; METHANOL; MOLECULAR DYNAMICS; PEPTIDES;

PERTURBATION TECHNIQUES;

METHANOL; PEPTIDE;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; PROTEIN FOLDING; SOLUTION AND SOLUBILITY; THERMODYNAMICS;

METHANOL; MOLECULAR DYNAMICS SIMULATION; PEPTIDES; PROTEIN CONFORMATION; PROTEIN FOLDING; SOLUTIONS; THERMODYNAMICS;

EID: 77957592533     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21534     Document Type: Article

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