Systematic Quantum Mechanical Region Determination in QM/MM Simulation
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties approach asymptotic limits with only very large (ca. 500–1000...
| Những tác giả chính: | , |
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| Tác giả khác: | |
| Định dạng: | Bài viết |
| Ngôn ngữ: | en_US |
| Được phát hành: |
American Chemical Society (ACS)
2018
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| Truy cập trực tuyến: | http://hdl.handle.net/1721.1/113023 https://orcid.org/0000-0001-9342-0191 |