Estimating kinetic rates from accelerated molecular dynamics simulations: Alanine dipeptide in explicit solvent as a case study

Journal of Chemical Physics

Volumn 127, Issue 17, 2007, Pages

  De Oliveira, Ćsar Augusto F ^a   Hamelberg, Donald ^a   McCammon, J Andrew ^a  

^a HOWARD HUGHES MEDICAL INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOLOGICAL SYSTEMS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; ENERGY BARRIERS; FREE ENERGY; MOLECULAR DYNAMICS;

ALANINE DIPEPTIDE; CANONICAL DISTRIBUTION; CONFORMATIONAL TRANSITIONS; ENERGETIC ROUGHNESS; MOLECULAR SYSTEMS;

REACTION RATES;

ALANINE; DIPEPTIDE; PEPTIDE; PROTEIN; SOLVENT;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; KINETICS; PROTEIN CONFORMATION; STATISTICAL MODEL; TIME;

ALANINE; COMPUTER SIMULATION; DIPEPTIDES; KINETICS; MODELS, CHEMICAL; MODELS, MOLECULAR; MODELS, STATISTICAL; MOLECULAR CONFORMATION; PEPTIDES; PROTEIN CONFORMATION; PROTEINS; SOLVENTS; TIME FACTORS;

EID: 35948985854     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2794763     Document Type: Article

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