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The potential energy surface of methyl 2‐ O ‐(α‐ D ‐mannopyranosyl)‐α‐ D ‐mannopyranoside in aqueous solution: Conclusions derived from optical rotation
Author(s) -
Stevens Eugene S.
Publication year - 1994
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360341011
Subject(s) - chemistry , dihedral angle , optical rotation , rotation (mathematics) , aqueous solution , disaccharide , potential energy , residue (chemistry) , stereochemistry , crystallography , rhamnose , computational chemistry , atomic physics , molecule , physics , organic chemistry , geometry , hydrogen bond , mathematics , galactose
The optical rotation of methyl 2‐ O ‐(α‐ D ‐mannopyranosyl)‐α‐ D ‐mannopyranoside is calculated semiempirically as a function of the linkage dihedral angles ϕ (H1‐C1‐O1‐C2′) and ψ (C1‐O1‐C2′‐H2′). Although the rotation calculated for the global energy minimum conformation found in several rigid‐residue modeling calculations (ϕ,ψ = −40°,−20°) is in good agreement with the observed solution rotation, the observed rotation is also compatible with the limited flexibility inferred from more recent relaxed residue modeling calculations on a structurally related rhamnose disaccharide © 1994 John Wiley & Sons, Inc.