Reoptimization of the AMBER force field parameters for peptide bond (Omega) torsions using accelerated molecular dynamics

Journal of Physical Chemistry B

Volumn 113, Issue 52, 2009, Pages 16590-16595

  Doshi, Urmi ^a   Hamelberg, Donald ^a  

^a GEORGIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; AMBER; COMPUTER SIMULATION; ENERGY BARRIERS; FREE ENERGY; MOLECULAR DYNAMICS; NUCLEIC ACIDS; PEPTIDES; PHASE SPACE METHODS; QUANTUM THEORY;

ACCELERATED MOLECULAR DYNAMICS; ACTIVATION FREE ENERGY; AMBER FORCE-FIELD; ATOMISTIC SIMULATIONS; CANONICAL DISTRIBUTIONS; CIS/TRANS ISOMERS; COMPUTER POWER; DI-PEPTIDES; EXPLICIT WATER; FORCE FIELD PARAMETERS; FREE-ENERGY DIFFERENCE; MD SIMULATION; MODEL SYSTEM; MOLECULAR DYNAMIC SIMULATIONS; OUT-OF-PLANE MOTION; PEPTIDE BONDS; PHASE SPACES; PROLYL BONDS; QUANTUM-MECHANICAL STUDY; REOPTIMIZATION; SIMULATION ERROR; SPEED-UPS; TRANSITION STATE;

ISOMERS;

EID: 73349094393     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp907388m     Document Type: Article

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