Spectral gap optimization of order parameters for sampling complex molecular systems

Proceedings of the National Academy of Sciences of the United States of America

Volumn 113, Issue 11, 2016, Pages 2839-2844

  Tiwary, Pratyush ^a   Berne, B J ^a  

^a Columbia University ^*  (United States)

Author keywords

Caliber; Collective variables; Enhanced sampling; Spectral gap; Timescale separation

Indexed keywords

ALGORITHM; ANALYTICAL PARAMETERS; ARTICLE; ENTROPY; METADYNAMICS; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROBABILITY; RATE CONSTANT; SAMPLING; SIMULATION; SPECTRAL GAP OPTIMIZATION OF ORDER PARAMETERS; CHEMISTRY; MOLECULAR MODEL; THEORETICAL MODEL;

PEPTIDE;

ALGORITHMS; ENTROPY; MODELS, MOLECULAR; MODELS, THEORETICAL; MOLECULAR DYNAMICS SIMULATION; PEPTIDES;

EID: 84962482196     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1600917113     Document Type: Article

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