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

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Ragusa, A., Hayes, Joseph ORCID: 0000-0002-7745-9616, Light, M.E. and Kilburn, J.D. (2006) Predicting enantioselectivity: Computation as an efficient "experimental" tool for probing enantioselectivity. European Journal of Organic Chemistry, 2006 (16). pp. 3545-3549. ISSN 1434193X

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Official URL: http://dx.doi.org/10.1002/ejoc.200600368

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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