MDBind 2nd0

Open

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

MD-A005ZS

Created: 16 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 2nd0 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 2ND0PDB 2ND0(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
OtherOther314 atoms
Total1,696 atoms84 residues
Box dimensions: a6.338nm
b6.036nm
c5.817nm

Sequence 1Protein · 83 residues

SEEEDKCKPM SYEEKRQLSL DINKLPGEKL GRVVHIIQSR EPSLKNSNPD EIEIDFETLK PSTLRELERY VTSCLRKKRK PQA

18 files · 22.9 MB

All files22.9 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