Application of Q2MM to predictions in stereoselective synthesis
AR Rosales, TR Quinn, J Wahlers, A Tomberg… - Chemical …, 2018 - pubs.rsc.org
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 …
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 …
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