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A multicore QM/MM approach for the geometry optimization of chromophore aggregate in protein |
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| Authors: | Yasuomi Kiyota Jun‐Ya Hasegawa Kazuhiro Fujimoto Ben Swerts Hiroshi Nakatsuji |
| Affiliation: | 1. Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University, Kyoto‐Daigaku‐Katsura, Nishikyo‐ku, Kyoto 615‐8510, Japan;2. Quantum Chemistry Research Institute (QCRI), JST‐CREST, Kyodai Katsura Venture Plaza, Goryou Oohara 1‐36, Nishikyo‐ku, Kyoto 615‐8245, Japan |
| Abstract: | |
| Keywords: | QM/MM method multiple QM regions chromophore aggregate geometry optimization |