Markov State Models: From an Art to a Science

Journal of the American Chemical Society

Volumn 140, Issue 7, 2018, Pages 2386-2396

  Husic, Brooke E ^a   Pande, Vijay S ^a  

^a STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPLICATION PROGRAMS; DISCOVERY WELLS; DYNAMICAL SYSTEMS; MOLECULAR DYNAMICS; OPEN SYSTEMS; PROTEINS; SOFTWARE ENGINEERING;

DRUG DISCOVERY; LIGAND BINDING; MARKOV STATE MODELS; MODEL SELECTION; MOLECULAR DYNAMICS SIMULATIONS; PROTEIN-PROTEIN ASSOCIATIONS; VARIATIONAL APPROACHES; VARIATIONAL PRINCIPLES;

OPEN SOURCE SOFTWARE;

ALGORITHM; ALLOSTERISM; CATALYSIS; CONCEPTUAL FRAMEWORK; DRUG DESIGN; LIGAND BINDING; MARKOV STATE MODEL; MOLECULAR DYNAMICS; PROBABILITY; PROTEIN FOLDING; REVIEW; SOFTWARE; THEORETICAL MODEL; THEORY; VALIDATION PROCESS; CHEMISTRY; DRUG DEVELOPMENT; MARKOV CHAIN;

LIGAND; PROTEIN; PROTEIN BINDING;

DRUG DISCOVERY; LIGANDS; MARKOV CHAINS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN FOLDING; PROTEINS;

EID: 85042378434     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/jacs.7b12191     Document Type: Review

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