Towards fast, rigorous and efficient conformational sampling of biomolecules: Advances in accelerated molecular dynamics

Biochimica et Biophysica Acta - General Subjects

Volumn 1850, Issue 5, 2015, Pages 878-888

  Doshi, Urmi ^a   Hamelberg, Donald ^a  

^a GEORGIA STATE UNIVERSITY   (United States)

Author keywords

Accelerated molecular dynamics; Chignolin; Enhanced sampling; Protein folding; Trp cage; Villin headpiece

Indexed keywords

ACCELERATED MOLECULAR DYNAMICS; ACCURACY; DIFFUSION; MACROMOLECULE; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEIN UNFOLDING; REVIEW; THERMODYNAMICS; TIME; CHEMISTRY; KINETICS; MOLECULAR DOCKING; STRUCTURE ACTIVITY RELATION;

DRUG; PROTEIN;

KINETICS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PHARMACEUTICAL PREPARATIONS; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEIN UNFOLDING; PROTEINS; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 84923205901     PISSN: 03044165     EISSN: 18728006     Source Type: Journal    
DOI: 10.1016/j.bbagen.2014.08.003     Document Type: Review

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