Selectivity in asymmetric synthesis from QM-guided molecular mechanics
- 1 July 2000
- journal article
- Published by Elsevier in Journal of Molecular Structure: THEOCHEM
- Vol. 506 (1-3) , 9-16
- https://doi.org/10.1016/s0166-1280(00)00398-5
Abstract
No abstract availableThis publication has 27 references indexed in Scilit:
- Rationalizing the Stereoselectivity of Osmium Tetroxide Asymmetric Dihydroxylations with Transition State Modeling Using Quantum Mechanics-Guided Molecular MechanicsJournal of the American Chemical Society, 1999
- Rationalization of Product Selectivities in Asymmetric Horner−Wadsworth−Emmons Reactions by Use of a New Method for Transition-State ModelingThe Journal of Organic Chemistry, 1999
- Automated molecular mechanics parameterization with simultaneous utilization of experimental and quantum mechanical dataJournal of Computational Chemistry, 1998
- A comparison of conformational energies calculated by several molecular mechanics methodsJournal of Computational Chemistry, 1996
- The rational design and systematic analysis of asymmetric aldol reactions using enol borinates: Applications of transition state computer modellingTetrahedron: Asymmetry, 1995
- Transition structure modeling by intersecting potential energy surfacesJournal of Computational Chemistry, 1994
- Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane moleculesJournal of Computational Chemistry, 1994
- Transition-state modeling with empirical force fieldsChemical Reviews, 1993
- Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approachesChemical Reviews, 1993
- UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulationsJournal of the American Chemical Society, 1992