Reconstructing Potentials of Mean Force through Time Series Analysis of Steered Molecular Dynamics Simulations

Journal of Computational Physics

Volumn 151, Issue 1, 1999, Pages 190-211

  Gullingsrud, Justin R ^a   Braun, Rosemary ^a   Schulten, Klaus ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

Langevin; Molecular dynamics; Onsager Machlup action; Protein ligand; WHAM

Indexed keywords

COMPUTATION THEORY; HARMONIC ANALYSIS; MOLECULAR DYNAMICS; PHOSPHOLIPIDS; PROTEINS; TIME SERIES ANALYSIS;

DYNAMIC DATA; LANGEVIN; ONSAGE-MACHLUP ACTION; ONSAGER; POTENTIAL OF MEAN FORCE; PROTEIN LIGANDS; STEERED MOLECULAR DYNAMICS; STEERED MOLECULAR DYNAMICS SIMULATIONS; TIME-SERIES ANALYSIS; WHAM;

LIGANDS;

EID: 0042852135     PISSN: 00219991     EISSN: None     Source Type: Journal    
DOI: 10.1006/jcph.1999.6218     Document Type: Article

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