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

Record type: Article

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.

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Citation

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), pp. 3545-3549. (doi:10.1002/ejoc.200600368).

More information

Published date: 2006
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

Identifiers

Local EPrints ID: 44532
URI: http://eprints.soton.ac.uk/id/eprint/44532
ISSN: 1434-193X
PURE UUID: 61a26f0c-1a1d-4937-be94-71435d2d5110
ORCID for M.E. Light: ORCID iD orcid.org/0000-0002-0585-0843

Catalogue record

Date deposited: 02 Mar 2007
Last modified: 17 Jul 2017 15:14

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Contributors

Author: A. Ragusa
Author: J.M. Hayes
Author: M.E. Light ORCID iD
Author: J.D. Kilburn

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