Article
Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes.
The journal of physical chemistry. B - 6 Apr 2006
Riccardi Demian, Schaefer Patricia, Yang Yang, Yu Haibo, Ghosh Nilanjan, Prat-Resina Xavier, König Peter, Li Guohui, Xu Dingguo, Guo Hua, Elstner Marcus, Cui Qiang
Abstract excerpt
Motivated by the long-term goal of understanding vectorial biological processes such as proton transport (PT) in biomolecular ion pumps, a number of developments were made to establish combined quantum mechanical/molecular mechanical (QM/MM) methods suitable for studying chemical reactions involving significant charge separation in the condensed phase. These developments were summarized and discussed with...
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