Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables

Journal of Chemical Physics

Volumn 139, Issue 21, 2013, Pages

  Hashemian, Behrooz ^a   Millán, Daniel ^a   Arroyo, Marino ^a  

^a UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ADAPTIVE BIASING FORCES; DIFFERENTIABLE FUNCTIONS; FREE ENERGY LANDSCAPE; LOW-DIMENSIONAL REPRESENTATION; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR FLEXIBILITY; NON-LINEAR MANIFOLD LEARNING;

LARGE SCALE SYSTEMS; MOLECULAR DYNAMICS;

AMINO ACIDS;

ALANINE; DIPEPTIDE; DRUG DERIVATIVE;

ALGORITHM; ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; THERMODYNAMICS;

ALANINE; ALGORITHMS; DIPEPTIDES; MOLECULAR DYNAMICS SIMULATION; THERMODYNAMICS;

EID: 84903365360     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4830403     Document Type: Article

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