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The Conformation of a Ribose Derivative in Aqueous Solution: A Neutron‐Scattering and Molecular Dynamics Study
Author(s) -
Mason Philip E.,
Neilson George W.,
Saboungi MarieLouise,
Brady John W.
Publication year - 2013
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.22339
Subject(s) - chemistry , molecular dynamics , aqueous solution , neutron diffraction , methyl group , neutron scattering , force field (fiction) , conformational isomerism , ether , scattering , computational chemistry , crystallography , neutron , derivative (finance) , molecule , chemical physics , group (periodic table) , organic chemistry , physics , crystal structure , nuclear physics , quantum mechanics , optics , financial economics , economics
The structure of aqueous solutions of methyl β‐ d ‐ribofuranoside was investigated by coupling molecular dynamics (MD) simulations and neutron scattering measurements with isotopic substitution. Using a sample of the sugar isotopically‐labeled at a single unique position, neutron scattering structure factors and radial distribution functions can be compared with MD simulations constrained to different conformations to determine which conformer best fits the experimental results. Three different simulations were performed with the methyl ether group of the sugar unconstrained and constrained in each of its staggered orientations. The results of the unconstrained simulation showed that the methyl ester group occupied predominantly the 300° position, which is in agreement with the diffraction experimental results. This result suggests that the molecular mechanics force field used in the simulation adequately describes the conformation of the 1‐methyl ether group in the methyl β‐ d ‐ribofuranoside. © 2013 Wiley Periodicals, Inc. Biopolymers 99: 739–745, 2013.