MDBind 6bnh

Open

Pierre-yves Libouban;Pascal Bonnet;Samia Aci-Sèche;

MD-A0064C

Created: 17 Feb 2026
License: This trajectory dataset is released under a Creative Commons Attribution 4.0 International Public License (opens in a new tab)

Description

10 ns simulation of 6bnh pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 6BNHPDB 6BNH(opens in a new tab)
Force field: Amber ff14SB, GAFFTIP3P
Engine: Amber 20
Method: Classical MD
Timestep: 2 fs
Frames: 500
Composition: Molecules of interest
ProteinProtein · 1 chain1,382 atoms83 residues
OtherOther267 atoms
Total1,649 atoms84 residues
Box dimensions: a6.6nm
b5.787nm
c5.189nm

Sequence 1Protein · 83 residues

SEEEDKCKPM SYEEKRQLSL DINKLPGEKL GRVVHIIQSR EPSLKNSNPD EIEIDFETLK PSTLRELERY VTSCLRKKRK PQA

15 files · 19.6 MB

All files19.6 MB

Research groups: Institute of Organic and Analytical chemistry, Orleans, FranceJanssen/Johnson & Johnson
Contact: For any questions please send a mail to plibouba@its.jnj.com