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

Predicting enantioselectivity: Computation as an efficient "experimental" tool for probing enantioselectivity
Predicting enantioselectivity: Computation as an efficient "experimental" tool for probing enantioselectivity
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.
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
1434-193X
3545-3549
Ragusa, A.
a502c9f2-a4cd-48e4-8f6d-a44d35e7be7c
Hayes, J.M.
7ae35967-41b2-45a8-a7a3-5689317c028d
Light, M.E.
cf57314e-6856-491b-a8d2-2dffc452e161
Kilburn, J.D.
266a563a-6076-4109-9436-1c66d0b02383
Ragusa, A.
a502c9f2-a4cd-48e4-8f6d-a44d35e7be7c
Hayes, J.M.
7ae35967-41b2-45a8-a7a3-5689317c028d
Light, M.E.
cf57314e-6856-491b-a8d2-2dffc452e161
Kilburn, J.D.
266a563a-6076-4109-9436-1c66d0b02383

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).

Record type: Article

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.

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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: 26 Nov 2019 01:55

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