FEARCF a multidimensional free energy method for investigating conformational landscapes and chemical reaction mechanisms

Science China Chemistry

Volumn 54, Issue 12, 2011, Pages 1962-1973

  Naidoo, Kevin J ^a  

^a UNIVERSITY OF CAPE TOWN   (South Africa)

Author keywords

free energy calculations; multidimensional free energy surfaces; reaction dynamics; reaction surfaces

Indexed keywords

ADAPTIVE REACTION; CHORISMATE; CLAISEN REARRANGEMENT; FLAT HISTOGRAMS; FREE-ENERGY CALCULATIONS; MULTIDIMENSIONAL FREE ENERGY; MULTIPLE DIMENSIONS; POTENTIAL OF MEAN FORCE; PYRANOSE; REACTION DYNAMICS; REACTION FREE ENERGY; REACTION MECHANISM; REACTION SURFACES; SAMPLING EFFICIENCY;

ASSOCIATION REACTIONS; CONFORMATIONS; SURFACE REACTIONS; TUNGSTEN COMPOUNDS;

FREE ENERGY;

EID: 84856212123     PISSN: 16747291     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11426-011-4423-7     Document Type: Article

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