UNSPECIFIED (2002) Predicting chiral discrimination in HPLC from computer simulations. In: EuroConference on Molecular Liquids, SEP 07-12, 2001, OBERNAI, FRANCE.

Full text not available from this repository.

Abstract

In this paper we present a computer simulation of chiral solvated dimers. The difference in the free energy, for two enantiomers, is in direct relationship with experimental results for chiral high performance liquid chromatography. Earlier work had shown the importance of sampling a substantial of solvated dimer conformations. Our main aim in this paper was to test methods for predicting the importance of each possible dimer conformation to the free energy at an early stage of the calculation and thus reduce the extensive computer time consumed by a full set of solvated simulations. As a model for chiral high performance liquid chromatography the stationary phase we have used a linked dimeric carbohydrate, and benzoin was used as a model chiral analyte. The solvent was tetrahydrofuran. The majority of the simulations were performed using molecular dynamics. (C) 2002 Elsevier Science B.V. All rights reserved.

Item Type:	Conference Item (UNSPECIFIED)
Subjects:	Q Science > QD Chemistry Q Science > QC Physics
Journal or Publication Title:	JOURNAL OF MOLECULAR LIQUIDS
Publisher:	ELSEVIER SCIENCE BV
ISSN:	0167-7322
Date:	November 2002
Volume:	101
Number:	1-3
Number of Pages:	12
Page Range:	pp. 261-272
Publication Status:	Published
Title of Event:	EuroConference on Molecular Liquids
Location of Event:	OBERNAI, FRANCE
Date(s) of Event:	SEP 07-12, 2001
URI:	http://wrap.warwick.ac.uk/id/eprint/10571

Data sourced from Thomson Reuters' Web of Knowledge

Request changes to a record

Actions (login required)

View Item