Efficient free energy calculations for compounds with multiple stable conformations separated by high energy barriers

Journal of Physical Chemistry B

Volumn 113, Issue 38, 2009, Pages 12711-12720

  Hritz, Jozef ^a   Oostenbrink, Chris ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY BARRIERS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES;

CONFORMATIONAL DISTRIBUTION; CONFORMATIONAL SAMPLINGS; FREE-ENERGY CALCULATIONS; FREE-ENERGY DIFFERENCE; INTRAMOLECULAR ENERGY; MOLECULAR DYNAMICS SIMULATIONS; REPLICA EXCHANGE SIMULATION; SOLVATION FREE ENERGIES;

FREE ENERGY;

DRUG DERIVATIVE; GUANOSINE TRIPHOSPHATE;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; THERMODYNAMICS;

COMPUTER SIMULATION; GUANOSINE TRIPHOSPHATE; MOLECULAR CONFORMATION; THERMODYNAMICS;

EID: 70349286319     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp902968m     Document Type: Article

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