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Structural and interaction analysis of helical heparin oligosaccharides with the fragment molecular orbital method
Author(s) -
Sawada Toshihiko,
Fedorov Dmitri G.,
Kitaura Kazuo
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22051
Subject(s) - fragment molecular orbital , polarizable continuum model , chemistry , ab initio , molecular orbital , computational chemistry , force field (fiction) , hydrogen bond , interaction energy , solvent , polarizability , decomposition , solvent effects , molecule , organic chemistry , physics , quantum mechanics
The fragment molecular orbital method (FMO) was applied to the geometry optimization of several heparin oligosaccharides at the RHF/6‐31(+)G(d) level combined with the polarizable continuum model (PCM). For comparison, GLYCAM force field optimization in explicit solvent was also conducted. Good accuracy of FMO was demonstrated in comparison to ab initio at the MP2/PCM level. The interaction analysis was conducted using the pair interaction energy decomposition analysis (PIEDA), and the role of hydrogen bonding and solvent was elucidated in the helix formation of heparin in solution. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009