FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2024-07-23
All entries: 37478
Number of unique PDB entries: 7783
Manual
01 Search
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E-Value-Cutoff
Ligand Structure Search
Method
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02 Result
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IFIE SUM |
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ES |
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EX |
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CT+mix |
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DI(MP2) |
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q(I=>J) |
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PDBID-Chain |
03 Detail
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Base fragment(s) of PIEDA/IFIE |
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Distance from Ligand [Å] |
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Interaction energy by IFIE and PIEDA [kcal/mol] |
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Fragment charge [e] |
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Residue |
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Graph Options |
04 IFIE Interaction Map
Value
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・HF
・MP2 -> Default
・SCS MP2
・DI (MP2)
・DI (SCS MP2)
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05 Download
Reference
1. Kitaura, K.; Ikeo, E.; Asada, T.; Nakano, T.; Uebayasi, M. Fragment Molecular Orbital Method: an Approximate Computational Method for Large Molecules. Chem. Phys. Lett. 1999, 313, 701-706.
2. Fedorov, D. G.; Kitaura, K., The Fragment Molecular Orbital Method: PRACTICAL APPLICATION TO LARGE MOLECULAR SYSTEM, CRC Press, (2009).
3.Tanaka, S.; Mochizuki, Y.; Komeiji, Y.; Okiyama, Y.; Fukuzawa, K. Electron-correlated Fragment-molecular-orbital Calculations for Biomolecular and Nano Systems. Phys. Chem. Chem. Phys. 2014, 16, 10310-10344.
【PIEDA関連】
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4. Fedorov, D. G.; Kitaura, K. Pair interaction energy decomposition analysis. J. Comp. Chem. 2007, 28, 222-237.
5. Tsukamoto, T.; Kato, K.; Kato, A.; Nakano, T.; Mochizuki, Y.; Fukuzawa, K. Implementation of Pair Interaction Energy Decomposition Analysis and its Applications to Protein-Ligand Systems. J. Comput. Chem. Jpn. 2015, 14, 1-9.
【ABINIT-MP/BioStation Viewer関連】
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6. ABINIT-MP/BioStation Viewer, http://www.ciss.iis.u-tokyo.ac.jp/riss/dl/download/index.php
7. MIZUHO/BioStation, https://www.mizuho-ir.co.jp/solution/research/life/macromolecule/biostation/index.html