MDBind 1ywi

Open

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

MD-A005Z5

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 1ywi pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 1YWIPDB 1YWI(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 chain464 atoms28 residues
OtherOther92 atoms
Total556 atoms29 residues
Box dimensions: a5.008nm
b4.363nm
c4.067nm

Sequence 1Protein · 28 residues

SMWTEHKSPD GRTYYYNTET KQSTWEKP

18 files · 7.5 MB

All files7.5 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