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Application of Q2MM to predictions in stereoselective synthesis.

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.

SUBMITTER: Rosales AR

PROVIDER: S-EPMC6069518 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature

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Application of Q2MM to predictions in stereoselective synthesis.

Rosales Anthony R AR Quinn Taylor R TR Wahlers Jessica J Tomberg Anna A Zhang Xin X Helquist Paul P Wiest Olaf O Norrby Per-Ola PO

Chemical communications (Cambridge, England) 20180701 60

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 application ...[more]

PMID: 29971313

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