| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394614 | Computational and Theoretical Chemistry | 2012 | 7 Pages |
Abstract
⺠Different QM/MM methods are compared using macromolecule-small molecule complexes. ⺠A linear correlation between theoretical and experimental affinities is revealed. ⺠Semiempirical QM/MM exhibits a comparable precision with first-principle methods.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Xinchun Guo, Deyong He, Limin Liu, Renyun Kuang, Lijun Liu,