READ ME File For 'Alister Boags Thesis Data'

ReadMe Author: ALISTER BOAGS, University of Southampton 
DOI:https://doi.org/10.5258/SOTON/D1821

This dataset supports the thesis entitled: Simulation studies of the bacterial periplasm
AWARDED BY: Univeristy of Southampton
DATE OF AWARD: [July,2021]



DESCRIPTION OF THE DATA
Molecular dynamics simulations of the E. coli periplasmic environment. Proteins include OmpA, BLP, TolR, ApoD, LolA and the Mla family. Files enclosed include fully closed periplasmic membrane spaces and peptidoglycan models additionally.

This dataset contains:
Molecular Dynamics Simulations of proteins in the bacteria periplasm and other proteins, data was created at Southampton and A*STAR in Singapore:
1) BLP - OmpA - PGN
2) BLP - OmpA - TolR - PGN
3) LolA with inhibitor
4) Mla proteins
5) Apoliprotein D (ApoD)




Date of data collection: 2016-2020

Information about geographic location of data collection: 
UK
Singapore


Related projects/Funders:
IFLS
A*STAR

Related publication:

Braun's Lipoprotein Facilitates OmpA Interaction with the Escherichia coli Cell Wall

Details of hydrophobic entanglement between small molecules and Braun’s lipoprotein within the cavity of the bacterial chaperone LolA

Binding From both sides: TolR and full-length OmpA bind and maintain the local structure of the E. coli cell wall

The Hitchhiker’s Guide to the Periplasm: Unexpected Molecular Interactions of Antibiotics Revealed by Considering Crowding Effects in E. coli

Progress in Molecular Dynamics Simulations of Gram-Negative Bacterial Cell Envelopes


Date that this file was created: May, 2021