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FMODB

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

Last updated: 2026-10-16

All entries: 100345

Number of unique PDB entries: 32071

MD Entries

Group-based MD entries registered in FMODB.

107 groups
Group PDB Ligand MD Time Number of Entries Registration Date Reference Reference DOI Initial Structure
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
1NVR-A-MD591-MD1_1 1NVR STU 50 - 100 ns 49 2026-03-25
1NVR-A-MD591-MD1_2 1NVR STU 50 - 100 ns 50 2026-03-25
1NVR-A-MD591-MD1_3 1NVR STU 50 - 100 ns 51 2026-03-25
1NXK-A-MD591-MD2_1 1NXK STU 50 - 100 ns 48 2026-03-26
1NXK-A-MD591-MD2_2 1NXK STU 50 - 100 ns 47 2026-03-26
1NXK-A-MD591-MD2_3 1NXK STU 50 - 100 ns 50 2026-03-26
1U59-A-MD591-MD3_1 1U59 STU 50 - 100 ns 49 2026-03-27
1U59-A-MD591-MD3_2 1U59 STU 51 - 100 ns 50 2026-03-28
1U59-A-MD591-MD3_3 1U59 STU 50 - 100 ns 49 2026-03-28
1XBC-A-MD591-MD4_1 1XBC STU 50 - 100 ns 50 2026-03-29
1XBC-A-MD591-MD4_2 1XBC STU 50 - 100 ns 51 2026-03-29
1XBC-A-MD591-MD4_3 1XBC STU 50 - 100 ns 50 2026-03-29
2AXA-A-MD59 2AXA FHM 10100 - 11000 ps 10 2019-08-13
2DQ7-A-MD591-MD5_1 2DQ7 STU 50 - 100 ns 50 2026-03-29
2DQ7-A-MD591-MD5_2 2DQ7 STU 50 - 100 ns 50 2026-03-30
2DQ7-A-MD591-MD5_3 2DQ7 STU 50 - 100 ns 50 2026-03-30
2YN8-A-MD591-MD6_1 2YN8 STU 50 - 100 ns 51 2026-03-31
2YN8-A-MD591-MD6_2 2YN8 STU 50 - 100 ns 50 2026-03-31
2YN8-A-MD591-MD6_3 2YN8 STU 50 - 100 ns 48 2026-04-06
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
3LCS-A-MD591-MD7_1 3LCS STU 50 - 100 ns 50 2026-04-06
3LCS-A-MD591-MD7_2 3LCS STU 50 - 100 ns 50 2026-04-07
3LCS-A-MD591-MD7_3 3LCS STU 50 - 100 ns 51 2026-04-07
3RLJ-A-MD59 3RLJ RLJ 10100 - 11000 ps 10 2019-08-13
4EIY-A-MD542 4EIY ZMA 55 - 55 ns 1 2025-07-23 10.1039/D5SC02398J
4EIY-A-MD543 4EIY ZMA 76 - 76 ns 1 2025-07-23 10.1039/D5SC02398J
4EIY-A-MD544 4EIY ZMA 78 - 78 ns 1 2025-07-23 10.1039/D5SC02398J
4FKG-AB-MD328 4FKG LIG 12 - 50 ns 100 2022-02-22
4FKI-AB-MD329 4FKI LIG 12 - 50 ns 100 2022-03-09
4FKL-AB-MD339 4FKL LIG 12 - 50 ns 100 2022-09-01 10.1002/jcc.26940
4FKQ-AB-MD334 4FKQ LIG 12 - 50 ns 100 2022-08-10 10.1002/jcc.26940
4FKR-AB-MD335 4FKR LIG 12 - 50 ns 100 2022-08-19 10.1002/jcc.26940
4FKS-AB-MD340 4FKS LIG 12 - 50 ns 100 2022-09-05 10.1002/jcc.26940
4FKW-AB-MD341 4FKW LIG 12 - 50 ns 100 2022-09-08
4JGT-A-MD520 4JGT 50 - 50 ns 25 2025-03-27
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
4QMY-A-MD591-MD10_1 4QMY STU 50 - 100 ns 50 2026-04-10
4QMY-A-MD591-MD10_2 4QMY STU 50 - 100 ns 51 2026-04-10
4QMY-A-MD591-MD10_3 4QMY STU 50 - 100 ns 47 2026-04-11
4RLO-A-MD591-MD9_2 4RLO STU 51 - 100 ns 48 2026-04-09
4RLO-A-MD591-MD9_3 4RLO STU 50 - 100 ns 51 2026-04-09
4U97-A-MD591-MD8_1 4U97 STU 50 - 100 ns 51 2026-04-07
4U97-A-MD591-MD8_2 4U97 STU 50 - 100 ns 51 2026-04-07
4U97-A-MD591-MD8_3 4U97 STU 50 - 100 ns 49 2026-04-08
4U97-A-MD591-MD9_1 4U97 STU 50 - 100 ns 49 2026-04-08
4ZS7-A-MD374 4ZS7 37 - 100 ns 10 2023-03-23
6W63-C-MD428 6W63 1UN 50100 - 101100 ps 103 2023-07-12 10.1021/acs.jpcb.3c05564 9MM52
6W63-C-MD429 6W63 1UN 50100 - 101100 ps 103 2023-07-13 10.1021/acs.jpcb.3c05564 L7759
6W63-C-MD430 6W63 1UN 50100 - 101100 ps 103 2023-07-13 10.1021/acs.jpcb.3c05564 3772L
6W63-C-MD431 6W63 1UN 50100 - 101100 ps 103 2023-07-14 10.1021/acs.jpcb.3c05564 M99KZ
6XKI-A-MD433 6XKI V6D 73 - 100 ns 40 2023-09-19
UserDefined-MD551 0 - 0 8 2025-10-14 10.2477/jccj.2024-0031

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