AI Article Synopsis
- - Q2MM, or Quantum-Guided Molecular Mechanics, helps create transition state force fields (TSFFs) for predicting stereoselectivity in catalytic enantioselective reactions quickly and accurately.
- - The text covers the foundational concepts of developing TSFFs using Q2MM and outlines the process for obtaining them via the Q2MM code, which is available on GitHub.
- - It also showcases the method's versatility for various reactions, including non-standard uses, and discusses potential future advancements in the technique.
Article 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.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6069518 | PMC |
| http://dx.doi.org/10.1039/c8cc03695k | DOI Listing |
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