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Ab initio and density functional study of the conformational space of 1 C 4 α‐L‐fucose
Author(s) -
Csonka Gabor I.,
Éliás Krisztina,
Csizmadia Imre G.
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199702)18:3<330::aid-jcc4>3.0.co;2-v
Subject(s) - fucose , ab initio , space (punctuation) , density functional theory , molecular mechanics , chemistry , computational chemistry , physics , molecular dynamics , crystallography , quantum mechanics , computer science , biochemistry , glycoprotein , operating system
The conformational space of 1 C 4 α‐L‐fucose was searched by the MM2 * ‐SUMM molecular mechanics conformational search technique. The molecular geometries of the first 17 structures of lowest energy were analyzed at the HF/3‐21G, 6‐31G( d ), and generalized gradient approximation (GGA) DFT levels of theory. © 1997 by John Wiley & Sons, Inc.