Free energy surfaces from an extended harmonic superposition approach and kinetics for alanine dipeptide

Chemical Physics Letters

Volumn 466, Issue 4-6, 2008, Pages 105-115

  Strodel, Birgit ^a   Wales, David J ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; ELECTRON ENERGY LEVELS; MOLECULAR DYNAMICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; REACTION KINETICS; SURFACE REACTIONS;

ALANINE DIPEPTIDE; CPU TIMES; DENSITIES OF STATES; FORCE FIELDS; FREE ENERGY SURFACES; HARMONIC SUPERPOSITIONS; IMPLICIT SOLVENT MODELS; NORMAL MODES; OPTIMISATION; REPLICA EXCHANGE MOLECULAR DYNAMICS; SINGLE PROCESSORS; TRANSITION RATES; TRANSITION STATES;

FREE ENERGY;

EID: 56649088054     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.10.085     Document Type: Article

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