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Journal of Computational Chemistry

Volumn 34, Issue 16, 2013, Pages 1398-1408

Free-energy differences between states with different conformational ensembles

(2) Garate, Jose Antonio a Oostenbrink, Chris a

a UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES (Austria)

Author keywords

enhanced sampling; GTP; local elevation; one step perturbation; umbrella sampling

Indexed keywords

CONFORMATIONS; ENERGY BARRIERS;

CONFORMATIONAL ENSEMBLE; CONFORMATIONAL FREE ENERGY; ENHANCED SAMPLINGS; FREE-ENERGY CALCULATIONS; LOCAL ELEVATION; ONE-STEP PERTURBATION; THERMODYNAMIC INTEGRATION; UMBRELLA SAMPLING;

FREE ENERGY;

8 BROMOGUANOSINE TRIPHOSPHATE; 8-BROMOGUANOSINE TRIPHOSPHATE; DRUG DERIVATIVE; GUANOSINE TRIPHOSPHATE;

ARTICLE; CHEMISTRY; CONFORMATION; MOLECULAR DYNAMICS; THERMODYNAMICS;

GUANOSINE TRIPHOSPHATE; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; THERMODYNAMICS;

EID: 84877711542 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.23276 Document Type: Article

Times cited : (15)

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