期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 506, 期 -, 页码 9-16出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0166-1280(00)00398-5
关键词
transition state modeling; force fields; molecular mechanics; parameterization; asymmetric synthesis
The QM-guided molecular mechanics method (Q2MM) is introduced and defined as a transition state force field model based on modified QM data. Applications to selectivity predictions in asymmetric synthesis are demonstrated. The methodology is compared to the popular QM/MM method. (C) 2000 Elsevier Science B.V. All rights reserved.
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