Variational scheme to compute protein reaction pathways using atomistic force fields with explicit solvent

Physical Review Letters

Volumn 114, Issue 9, 2015, Pages

  A Beccara, S ^a,c   Fant, L ^b   Faccioli, P ^b,c  

^a European Centre for Theoretical Nuclear Physics and Related Areas (ECT FBK)   (Italy)

^b UNIVERSITY OF TRENTO   (Italy)

^c INFN TIFPA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

SUPERCOMPUTERS;

ALL-ATOM FORCE FIELD; COMPUTATIONAL COSTS; COMPUTER CLUSTERS; CONFORMATIONAL TRANSITIONS; EXPLICIT SOLVENTS; MICROSCOPIC DYNAMICS; ORDERS OF MAGNITUDE; VARIATIONAL APPROXIMATION;

PROTEINS;

ACTIN BINDING PROTEIN; VILLIN;

ALGORITHM; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; PROTEIN FOLDING; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE; STATISTICS; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; MICROFILAMENT PROTEINS; MODELS, CHEMICAL; PROTEIN FOLDING; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; STOCHASTIC PROCESSES; THERMODYNAMICS;

EID: 84924368907     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.114.098103     Document Type: Article

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