Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

Journal of Computational Chemistry

Volumn 33, Issue 28, 2012, Pages 2250-2275

  Ghysels, An ^a   Miller, Benjamin T ^b   Pickard IV, Frank C ^b   Brooks, Bernard R ^b  

^a GHENT UNIVERSITY   (Belgium)

^b NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

Author keywords

CG; chemical kinetics; coarse grained models; coarse graining; effective Hessian; elastic network model; entropy; free energy; heat capacity; kinetic tensor; NMA; normal mode analysis; vibrational analysis

Indexed keywords

CG; COARSE GRAINED MODELS; COARSE GRAINING; EFFECTIVE HESSIAN; ELASTIC NETWORK MODELS; NMA; NORMAL MODE ANALYSIS; VIBRATIONAL ANALYSIS;

ENTROPY; EXPLOSIONS; FREE ENERGY; KINETICS; MECHANICS; REACTION KINETICS; SPECIFIC HEAT; TENSORS;

MAPPING;

PROTEIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; KINETICS; THERMODYNAMICS;

KINETICS; MODELS, MOLECULAR; PROTEINS; THERMODYNAMICS;

EID: 84866734974     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23076     Document Type: Article

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