Fragment molecular orbital calculations on large scale systems containing heavy metal atom
| Autor: | Kiyoshi Tanaka, Shigenori Tanaka, Eisaku Miyoshi, Takeshi Ishikawa, Shinji Amari, Yuto Komeiji, Hiroaki Honda, Kaori Fukuzawa, Hiroaki Tokiwa, Yuji Mochizuki, Tatsuya Nakano, Takatoshi Fujita, Hirotoshi Mori |
|---|---|
| Rok vydání: | 2006 |
| Předmět: |
chemistry.chemical_classification
Physics::Biological Physics Quantitative Biology::Biomolecules General Physics and Astronomy Molecular physics Divalent Ion Metal chemistry visual_art Physics::Atomic and Molecular Clusters visual_art.visual_art_medium Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Relativistic quantum chemistry Spectroscopy Quantum Fragment molecular orbital |
| Zdroj: | Chemical Physics Letters. 427:159-165 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2006.06.103 |
| Popis: | We have realized a fully quantum mechanical treatment of large scale systems containing heavy metal atom, by introducing the model core potential (MCP) technique into the fragment molecular orbital (FMO) scheme. The scalar relativistic effects are incorporated by the use of MCP. This FMO/MCP method was applied to the divalent mercury ion hydrated with 256 water molecules at the second-order Moller–Plesset (MP2) perturbation level. The complex between cisplatin and DNA was also calculated with MP2, where about a thousand of water molecules and dozens of sodium ions were employed for the explicit treatment of hydration. |
| Databáze: | OpenAIRE |
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