Discovering mountain passes via torchlight: Methods for the definition of reaction coordinates and pathways in complex macromolecular reactions

Annual Review of Physical Chemistry

Volumn 64, Issue , 2013, Pages 295-316

  Rohrdanz, Mary A ^a   Zheng, Wenwei ^a   Clementi, Cecilia ^a  

^a RICE UNIVERSITY   (United States)

Author keywords

Machine learning; Molecular dynamics; Path sampling; Reaction rate

Indexed keywords

FREE ENERGY; LEARNING SYSTEMS; MACROMOLECULES; REACTION RATES;

COLLECTIVE MOTIONS; MACHINE-LEARNING; MACROMOLECULAR SYSTEMS; META-STABLE STATE; MOUNTAIN PASS; PATH SAMPLING; REACTION COORDINATES; REACTION PATHWAYS; REACTIONS RATES; TIME-SCALES;

MOLECULAR DYNAMICS;

EID: 84875991078     PISSN: 0066426X     EISSN: None     Source Type: Book Series    
DOI: 10.1146/annurev-physchem-040412-110006     Document Type: Review

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