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

Last updated: 2024-04-25

All entries: 37426

Number of unique PDB entries: 7782

Group PDB Ligand MD Time Number of Entries Registration Date Reference Reference_DOI
1L2Y-A-MD41L2Y100 - 100000 ps9912018-02-27
1L2Y-A-MD492OTU100 - 100000 ps10002019-08-09
1L2Y-A-MD502OTU100 - 100000 ps10002019-08-09
1L2Y-A-MD512OTU100 - 100000 ps10002019-08-09
1L2Y-A-MD522OTU100 - 100000 ps10002019-08-09
1L2Y-A-MD532OTU100 - 100000 ps10002019-08-13
1L2Y-A-MD542OTU100 - 100000 ps10002019-08-13
1L2Y-A-MD552OTU100 - 100000 ps10002019-08-13
1L2Y-A-MD562OTU100 - 100000 ps10002019-08-13
1L2Y-A-MD572OTU100 - 100000 ps10002019-08-13
1L2Y-A-MD582OTU100 - 100000 ps10002019-08-13
2AXA-A-MD592AXAFHM10100 - 11000 ps102019-08-13
3ALZ-A-MD4673ALZ - 12024-03-27
3ALZ-A-MD4703ALZ - 12024-03-27
3ALZ-A-MD4713ALZ - 12024-03-28
3ALZ-A-MD4723ALZ - 12024-03-28
3ALZ-A-MD4733ALZ - 12024-03-28
3ALZ-A-MD4743ALZ - 12024-03-28
3ALZ-A-MD4753ALZ - 12024-03-28
3ALZ-A-MD4763ALZ - 12024-03-28
3ALZ-A-MD4773ALZ - 12024-03-28
3ALZ-A-MD4783ALZ - 12024-03-28
3ALZ-A-MD4793ALZ - 12024-03-28
3ALZ-A-MD4803ALZ - 12024-03-28
3ALZ-A-MD4813ALZ - 12024-03-28
3ALZ-A-MD4823ALZ - 12024-03-28
3ALZ-A-MD4833ALZ - 12024-04-05
3ALZ-A-MD4843ALZ - 12024-04-22
3ALZ-A-MD4853ALZ - 12024-04-22
3ALZ-A-MD4863ALZ - 12024-04-22
3ALZ-A-MD4873ALZ - 12024-04-22
3ALZ-A-MD4883ALZ - 12024-04-22
3ALZ-A-MD4893ALZ - 12024-04-22
3ALZ-A-MD4903ALZ - 12024-04-22
3ALZ-A-MD4913ALZ - 12024-04-22
3ALZ-A-MD4923ALZ - 12024-04-23
3ALZ-A-MD4933ALZ - 12024-04-23
3ALZ-A-MD4943ALZ - 12024-04-23
3ALZ-A-MD4953ALZ - 12024-04-23
3ALZ-A-MD4963ALZ - 12024-04-23
3ALZ-A-MD4973ALZ - 12024-04-23
3ALZ-A-MD4983ALZ - 12024-04-23
3ALZ-A-MD4993ALZ - 12024-04-23
3ALZ-A-MD5003ALZ - 12024-04-24
3ALZ-A-MD5013ALZ - 12024-04-24
3ALZ-A-MD5023ALZ - 12024-04-24
3ALZ-A-MD5033ALZ - 12024-04-24
3ALZ-A-MD5043ALZ - 12024-04-25
3ALZ-A-MD5053ALZ - 12024-04-25
3ALZ-A-MD5063ALZ - 12024-04-25
3ALZ-A-MD5073ALZ - 12024-04-25
3B5R-A-MD593B5RB5R10100 - 11000 ps102019-08-13
3B66-A-MD593B66B6610100 - 11000 ps102019-08-13
3B67-A-MD593B67B6710100 - 11000 ps102019-08-13
3B68-A-MD593B68B6810100 - 11000 ps102019-08-13
3RLJ-A-MD593RLJRLJ10100 - 11000 ps102019-08-13
4FKG-AB-MD3284FKGLIG12 - 50 ns1002022-02-22K. Takaba et al., Protein-Ligand Binding Affinity Prediction of CDK2 Inhibitors by Dynamically Averaged FMO-based Interaction Energy, To be published.
4FKI-AB-MD3294FKILIG12 - 50 ns1002022-03-09K. Takaba et al., Protein-Ligand Binding Affinity Prediction of CDK2 Inhibitors by Dynamically Averaged FMO-based Interaction Energy, To be published.
4FKL-AB-MD3394FKLLIG12 - 50 ns1002022-09-01K. Takaba et al., Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy, J. Comput. Chem., 43, 1362-1371, 2022.10.1002/jcc.26940
4FKQ-AB-MD3344FKQLIG12 - 50 ns1002022-08-10K. Takaba et al., Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy, J. Comput. Chem., 43, 1362-1371, 2022.10.1002/jcc.26940
4FKR-AB-MD3354FKRLIG12 - 50 ns1002022-08-19K. Takaba et al., Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy, J. Comput. Chem., 43, 1362-1371, 2022.10.1002/jcc.26940
4FKS-AB-MD3404FKSLIG12 - 50 ns1002022-09-05K. Takaba et al., Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy, J Comput Chem. 2022;43:1362-1371.10.1002/jcc.26940
4FKW-AB-MD3414FKWLIG12 - 50 ns1002022-09-08K. Takaba et al., Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy, J Comput Chem. 2022;43:1362-1371.10.1002/jcc.26940
4O9H-A-MD3754O9H37 - 100 ns102023-03-23
4OHA-A-MD594OHAHFT10100 - 11000 ps202019-08-13
4OKW-A-MD594OKW19810100 - 11000 ps102019-08-13
4ZS7-A-MD3744ZS737 - 100 ns102023-03-23
6w63- C-MD4286W631UN50100 - 101100 ps1032023-07-12Handa, Y.; Okuwaki, K.; Kawashima, Y.; Hatada, R.; Mochizuki, Y.; Komeiji, Y.; Tanaka, S.; Furuishi, T.; Yonemochi, E.; Honma, T.; Fukuzawa, K. Prediction of Binding Pose and Affinity of SARS-CoV-2 Main Protease and Repositioned Drugs by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations. J. Phys. Chem. B 2024, 128, 10, 2249-226510.1021/acs.jpcb.3c05564
6w63- C-MD4296W631UN50100 - 101100 ps1032023-07-13Handa, Y.; Okuwaki, K.; Kawashima, Y.; Hatada, R.; Mochizuki, Y.; Komeiji, Y.; Tanaka, S.; Furuishi, T.; Yonemochi, E.; Honma, T.; Fukuzawa, K. Prediction of Binding Pose and Affinity of SARS-CoV-2 Main Protease and Repositioned Drugs by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations. J. Phys. Chem. B 2024, 128, 10, 2249-226510.1021/acs.jpcb.3c05564
6w63- C-MD4306W631UN50100 - 101100 ps1032023-07-13Handa, Y.; Okuwaki, K.; Kawashima, Y.; Hatada, R.; Mochizuki, Y.; Komeiji, Y.; Tanaka, S.; Furuishi, T.; Yonemochi, E.; Honma, T.; Fukuzawa, K. Prediction of Binding Pose and Affinity of SARS-CoV-2 Main Protease and Repositioned Drugs by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations. J. Phys. Chem. B 2024, 128, 10, 2249-226510.1021/acs.jpcb.3c05564
6w63- C-MD4316W631UN50100 - 101100 ps1032023-07-14Handa, Y.; Okuwaki, K.; Kawashima, Y.; Hatada, R.; Mochizuki, Y.; Komeiji, Y.; Tanaka, S.; Furuishi, T.; Yonemochi, E.; Honma, T.; Fukuzawa, K. Prediction of Binding Pose and Affinity of SARS-CoV-2 Main Protease and Repositioned Drugs by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations. J. Phys. Chem. B 2024, 128, 10, 2249-226510.1021/acs.jpcb.3c05564
6XKI- -MD4336XKIV6D73 - 100 ns402023-09-19Hironori Saito, Yuma Handa, Mingming Chen, Tilman Schneider-Poetsch, Yuichi Shichino, Mari Takahashi, Daniel Romo, Minoru Yoshida, Alois Frstner, Takuhiro Ito, Kaori Fukuzawa, Shintaro Iwasaki Pateamine A mediates RNA sequence-selective translation repression by anchoring eIF4A and DDX3 to GNG motifs, To be published.
Group PDB Ligand MD Time Number of Entries Registration Date Reference Reference_DOI

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