Predicting enantioselectivity: Computation as an efficient "experimental" tool for probing enantioselectivity


Ragusa, A., Hayes, J.M., Light, M.E. and Kilburn, J.D. (2006) Predicting enantioselectivity: Computation as an efficient "experimental" tool for probing enantioselectivity. European Journal of Organic Chemistry, (16), 3545-3549. (doi:10.1002/ejoc.200600368).

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Original Publication URL: http://dx.doi.org/10.1002/ejoc.200600368

Description/Abstract

As a result of the accurate agreement between computation and experiment obtained using default forcefield parameters, the MMFFs forcefield together with a Monte Carlo conformational search method (MCMM/LMCS) and the MINTA free-energy calculation algorithm has been used to probe the enantioselective potential of a new macrocyclic receptor, hence saving time and money on costly experimental procedures.

Item Type: Article
ISSNs: 1434-193X (print)
Related URLs:
Keywords: enantioselectivity, host-guest systems, molecular recognition, molecular modelling, minta molecular-force field, free-energy calculations, n-protected glutamate, binding free-energies, conformational energies, chiral recognition, mmff94, receptors, simulations, enantiomers
Subjects: Q Science
Q Science > QD Chemistry
Divisions: University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 44532
Date Deposited: 02 Mar 2007
Last Modified: 27 Mar 2014 18:29
Contact Email Address: jdk1@soton.ac.uk
URI: http://eprints.soton.ac.uk/id/eprint/44532

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