Application of Q2MM to predictions in stereoselective synthesis
Anthony R. Rosales, Taylor R. Quinn, Jessica Wahlers, Anna Tomberg, Xin Zhang, Paul M. Helquist, Olaf Wiest, Per‐Ola Norrby · Chemical Communications · 2018
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.