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FMODB

FMODB: The database of quantum mechanical data based on the FMO method

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01 Search

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検索ページ

PDBID Search

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Keyword Search

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Blast Search

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E-Value-Cutoff

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02 Result

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結果ページ

PDBID-Chain

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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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C Value

C Value = ES/(CTmix+DI)


q(I=>J)

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結果ページ2

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結果ページ3

03 Detail

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詳細ページ1

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詳細ページ2

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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Sort

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Graph Options

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詳細ページ3

詳細ページ4

04 IFIE Interaction Map

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IFIE Interaction Map

Value

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・HF

・MP2 -> Default

・SCS MP2

・DI (MP2)

・DI (SCS MP2)


Color

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Zoom

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Reference

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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.

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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.

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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