MDBind 6e83

Open

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

MD-A0064G

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 6e83 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 6E83PDB 6E83(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 chain963 atoms64 residues
OtherOther192 atoms
Total1,157 atoms67 residues
Box dimensions: a6.353nm
b4.603nm
c5.575nm

Sequence 1Protein · 64 residues

GPLGSVQHVG FKCDNCGIEP IQGVRWHCQD CPPEMSLDFC DSCSDCLHET DIHKEDHQLE PIYR

18 files · 14.9 MB

All files14.9 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