标题
Multiscale modeling of enzymes: QM-cluster, QM/MM, and QM/MM/MD: A tutorial review
作者
关键词
-
出版物
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 118, Issue 9, Pages e25558
出版商
Wiley
发表日期
2018-01-17
DOI
10.1002/qua.25558
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- (2017) Sven Roßbach et al. Journal of Chemical Theory and Computation
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