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Issue 7, 2000
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Modelling the enantioselectivity of subtilisin in water and organic solvents: insights from molecular dynamics and quantum mechanical/molecular mechanical studiesElectronic supplementary information (ESI) available: average charge values for the reactive intermediate of Scheme 1. See http://www.rsc.org/suppdata/cc/a9/a909680i/

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Abstract

Through molecular dynamics and quantum mechanical/molecular mechanical calculations we found that differential charge distributions due to the enzyme and to the different solvents can determine the reactivity of subtilisin in different media.

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Supplementary files

Article information


Submitted
06 Dec 1999
Accepted
18 Feb 2000
First published
17 Mar 2000

Chem. Commun., 2000, 559-560
Article type
Communication

Modelling the enantioselectivity of subtilisin in water and organic solvents: insights from molecular dynamics and quantum mechanical/molecular mechanical studies

G. Colombo, G. Ottolina, G. Carrea and K. M. Merz Jr, Chem. Commun., 2000, 559
DOI: 10.1039/A909680I

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