| 1L2Y-A-MD4 | 1L2Y | | 100 - 100000 ps | 991 | 2018-02-27 | | | |
| 1L2Y-A-MD49 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-09 | | | |
| 1L2Y-A-MD50 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-09 | | | |
| 1L2Y-A-MD51 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-09 | | | |
| 1L2Y-A-MD52 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-09 | | | |
| 1L2Y-A-MD53 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-13 | | | |
| 1L2Y-A-MD54 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-13 | | | |
| 1L2Y-A-MD55 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-13 | | | |
| 1L2Y-A-MD56 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-13 | | | |
| 1L2Y-A-MD57 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-13 | | | |
| 1L2Y-A-MD58 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-13 | | | |
| 2AXA-A-MD59 | 2AXA | FHM | 10100 - 11000 ps | 10 | 2019-08-13 | | | |
| 3ALZ-A-MD467 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-27 | | | |
| 3ALZ-A-MD470 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-27 | | | |
| 3ALZ-A-MD471 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-28 | | | |
| 3ALZ-A-MD472 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-28 | | | |
| 3ALZ-A-MD473 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-28 | | | |
| 3ALZ-A-MD474 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-28 | | | |
| 3ALZ-A-MD475 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-28 | | | |
| 3ALZ-A-MD476 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-28 | | | |
| 3ALZ-A-MD477 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-28 | | | |
| 3ALZ-A-MD478 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-28 | | | |
| 3ALZ-A-MD479 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-28 | | | |
| 3ALZ-A-MD480 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-28 | | | |
| 3ALZ-A-MD481 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-28 | | | |
| 3ALZ-A-MD482 | 3ALZ | | 50 - 50 ns | 1 | 2024-03-28 | | | |
| 3ALZ-A-MD483 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-05 | | | |
| 3ALZ-A-MD484 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-22 | | | |
| 3ALZ-A-MD485 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-22 | | | |
| 3ALZ-A-MD486 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-22 | | | |
| 3ALZ-A-MD487 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-22 | | | |
| 3ALZ-A-MD488 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-22 | | | |
| 3ALZ-A-MD489 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-22 | | | |
| 3ALZ-A-MD490 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-22 | | | |
| 3ALZ-A-MD491 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-22 | | | |
| 3ALZ-A-MD492 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-23 | | | |
| 3ALZ-A-MD493 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-23 | | | |
| 3ALZ-A-MD494 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-23 | | | |
| 3ALZ-A-MD495 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-23 | | | |
| 3ALZ-A-MD496 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-23 | | | |
| 3ALZ-A-MD497 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-23 | | | |
| 3ALZ-A-MD498 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-23 | | | |
| 3ALZ-A-MD499 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-23 | | | |
| 3ALZ-A-MD500 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-24 | | | |
| 3ALZ-A-MD501 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-24 | | | |
| 3ALZ-A-MD502 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-24 | | | |
| 3ALZ-A-MD503 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-24 | | | |
| 3ALZ-A-MD504 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-25 | | | |
| 3ALZ-A-MD505 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-25 | | | |
| 3ALZ-A-MD506 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-25 | | | |
| 3ALZ-A-MD507 | 3ALZ | | 50 - 50 ns | 1 | 2024-04-25 | | | |
| 3B5R-A-MD59 | 3B5R | B5R | 10100 - 11000 ps | 10 | 2019-08-13 | | | |
| 3B66-A-MD59 | 3B66 | B66 | 10100 - 11000 ps | 10 | 2019-08-13 | | | |
| 3B67-A-MD59 | 3B67 | B67 | 10100 - 11000 ps | 10 | 2019-08-13 | | | |
| 3B68-A-MD59 | 3B68 | B68 | 10100 - 11000 ps | 10 | 2019-08-13 | | | |
| 3RLJ-A-MD59 | 3RLJ | RLJ | 10100 - 11000 ps | 10 | 2019-08-13 | | | |
| 4FKG-AB-MD328 | 4FKG | LIG | 12 - 50 ns | 100 | 2022-02-22 | K. Takaba et al., Protein-Ligand Binding Affinity Prediction of CDK2 Inhibitors by Dynamically Averaged FMO-based Interaction Energy, To be published. | | |
| 4FKI-AB-MD329 | 4FKI | LIG | 12 - 50 ns | 100 | 2022-03-09 | K. Takaba et al., Protein-Ligand Binding Affinity Prediction of CDK2 Inhibitors by Dynamically Averaged FMO-based Interaction Energy, To be published. | | |
| 4FKL-AB-MD339 | 4FKL | LIG | 12 - 50 ns | 100 | 2022-09-01 | K. 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-MD334 | 4FKQ | LIG | 12 - 50 ns | 100 | 2022-08-10 | K. 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-MD335 | 4FKR | LIG | 12 - 50 ns | 100 | 2022-08-19 | K. 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-MD340 | 4FKS | LIG | 12 - 50 ns | 100 | 2022-09-05 | K. 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-MD341 | 4FKW | LIG | 12 - 50 ns | 100 | 2022-09-08 | K. 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-MD375 | 4O9H | | 37 - 100 ns | 10 | 2023-03-23 | | | |
| 4OHA-A-MD59 | 4OHA | HFT | 10100 - 11000 ps | 20 | 2019-08-13 | | | |
| 4OKW-A-MD59 | 4OKW | 198 | 10100 - 11000 ps | 10 | 2019-08-13 | | | |
| 4ZS7-A-MD374 | 4ZS7 | | 37 - 100 ns | 10 | 2023-03-23 | | | |
| 6W63-C-MD428 | 6W63 | 1UN | 50100 - 101100 ps | 103 | 2023-07-12 | Handa, 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, 2249-2265 | 10.1021/acs.jpcb.3c05564 | 9MM52 |
| 6W63-C-MD429 | 6W63 | 1UN | 50100 - 101100 ps | 103 | 2023-07-13 | Handa, 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, 2249-2265 | 10.1021/acs.jpcb.3c05564 | L7759 |
| 6W63-C-MD430 | 6W63 | 1UN | 50100 - 101100 ps | 103 | 2023-07-13 | Handa, 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, 2249-2265 | 10.1021/acs.jpcb.3c05564 | 3772L |
| 6W63-C-MD431 | 6W63 | 1UN | 50100 - 101100 ps | 103 | 2023-07-14 | Handa, 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, 2249-2265 | 10.1021/acs.jpcb.3c05564 | M99KZ |
| 6XKI-A-MD433 | 6XKI | V6D | 73 - 100 ns | 40 | 2023-09-19 | Hironori 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. | | |
