A general ab initio approach for free energy landscapes of biological molecules around the transition states: Fusion of the classical molecular mechanics simulation and the quantum chemical calculation

Proceedings of the Japan Academy Series B: Physical and Biological Sciences

Volumn 75, Issue 10, 1999, Pages 291-294

  Nakamura, Haruki ^a   Ono, Satoshi ^b   Higo, Junichi ^b  

^a OSAKA UNIVERSITY   (Japan)

^b BIOMOL ENG RESEARCH INSTITUTE   (Japan)

Author keywords

cis trans isomerization; Free energy landscape; Molecular orbital calculation; Multicanonical molecular dynamics; Structural ensemble

Indexed keywords

EID: 22844453568     PISSN: 03862208     EISSN: None     Source Type: Journal    
DOI: 10.2183/pjab.75.291     Document Type: Article

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