MDBind 4f14 2

Open

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

MD-A007BP

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 4f14 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4F14PDB 4F14(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 chain875 atoms56 residues
OtherOther162 atoms
Total1,038 atoms58 residues
Box dimensions: a5.557nm
b5.395nm
c4.837nm

Sequence 1Protein · 56 residues

TYRAMYDYSA QDEDEVSFRD GDYIVNVQPI DDGWMYGTVQ RTGRTGMLPA NYIEFV

26 files · 17.7 MB

All files17.7 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