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Issue 60, 2018
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Application of Q2MM to predictions in stereoselective synthesis

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Abstract

Quantum-Guided Molecular Mechanics (Q2MM) can be used to derive transition state force fields (TSFFs) that allow the fast and accurate predictions of stereoselectivity for a wide range of catalytic enantioselective reactions. The basic ideas behind the derivation of TSFFs using Q2MM are discussed and the steps involved in obtaining a TSFF using the Q2MM code, publically available at github.com/q2mm, are shown. The applicability for a range of reactions, including several non-standard applications of Q2MM, is demonstrated. Future developments of the method are also discussed.

Graphical abstract: Application of Q2MM to predictions in stereoselective synthesis

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Article information


Submitted
07 May 2018
Accepted
25 Jun 2018
First published
25 Jun 2018

Chem. Commun., 2018,54, 8294-8311
Article type
Feature Article
Author version available

Application of Q2MM to predictions in stereoselective synthesis

A. R. Rosales, T. R. Quinn, J. Wahlers, A. Tomberg, X. Zhang, P. Helquist, O. Wiest and P. Norrby, Chem. Commun., 2018, 54, 8294
DOI: 10.1039/C8CC03695K

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