Communication between the leaflets of asymmetric membranes revealed from coarse-grain molecular dynamics simulations

por Shearer, Jonathan, Khalid, Syma
Publicado 2018

Simulations of the spike: molecular dynamics and SARS-CoV-2

por Pedebos, Conrado, Khalid, Syma
Publicado 2022

All-Atom Mesoscale Simulations Predict the Conformational Dynamics of Influenza Virus Surface Glycoproteins

por Prakaash, Dheeraj, Khalid, Syma
Publicado 2023

Conformational dynamics and putative substrate extrusion pathways of the N-glycosylated outer membrane factor CmeC from Campylobacter jejuni

por Newman, Kahlan E., Khalid, Syma
Publicado 2023

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

por Boags, Alister, Samsudin, Firdaus, Khalid, Syma
Publicado 2019

The Nucleotide Capture Region of Alpha Hemolysin: Insights into Nanopore Design for DNA Sequencing from Molecular Dynamics Simulations

por Manara, Richard M. A., Tomasio, Susana, Khalid, Syma
Publicado 2015

Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulations

por Weerakoon, Dhanushka, Petrov, Kamen, Pedebos, Conrado, Khalid, Syma
Publicado 2021

DNA sequencing with MspA: Molecular Dynamics simulations reveal free-energy differences between sequencing and non-sequencing mutants

por Manara, Richard M.A., Jayne Wallace, E., Khalid, Syma
Publicado 2015

What have molecular simulations contributed to understanding of Gram-negative bacterial cell envelopes?

por Khalid, Syma, Schroeder, Cyril, Bond, Peter J., Duncan, Anna L.
Publicado 2022

Prediction of the Closed Conformation and Insights into the Mechanism of the Membrane Enzyme LpxR

por Saunders, Graham M., Bruce Macdonald, Hannah E., Essex, Jonathan W., Khalid, Syma
Publicado 2018

Bookshelf: a simple curation system for the storage of biomolecular simulation data

por Vohra, Shabana, Hall, Benjamin A., Holdbrook, Daniel A., Khalid, Syma, Biggin, Philip C.
Publicado 2010

Dynamics of Crowded Vesicles: Local and Global Responses to Membrane Composition

por Holdbrook, Daniel A., Huber, Roland G., Piggot, Thomas J., Bond, Peter J., Khalid, Syma
Publicado 2016

Full-Length OmpA: Structure, Function, and Membrane Interactions Predicted by Molecular Dynamics Simulations

por Ortiz-Suarez, Maite L., Samsudin, Firdaus, Piggot, Thomas J., Bond, Peter J., Khalid, Syma
Publicado 2016

Uptake of monoaromatic hydrocarbons during biodegradation by FadL channel-mediated lateral diffusion

por Somboon, Kamolrat, Doble, Anne, Bulmer, David, Baslé, Arnaud, Khalid, Syma, van den Berg, Bert
Publicado 2020

Structural basis for Mep2 ammonium transceptor activation by phosphorylation

por van den Berg, Bert, Chembath, Anupama, Jefferies, Damien, Basle, Arnaud, Khalid, Syma, Rutherford, Julian C.
Publicado 2016

Stability and Membrane Orientation of the Fukutin Transmembrane Domain: A Combined Multiscale Molecular Dynamics and Circular Dichroism Study

por Holdbrook, Daniel A., Leung, Yuk Ming, Piggot, Thomas J., Marius, Phedra, Williamson, Philip T. F., Khalid, Syma
Publicado 2010

Interaction of the Antimicrobial Peptide Polymyxin B1 with Both Membranes of E. coli: A Molecular Dynamics Study

por Berglund, Nils A., Piggot, Thomas J., Jefferies, Damien, Sessions, Richard B., Bond, Peter J., Khalid, Syma
Publicado 2015

Structural basis for host recognition and superinfection exclusion by bacteriophage T5

por van den Berg, Bert, Silale, Augustinas, Baslé, Arnaud, Brandner, Astrid F., Mader, Sophie L., Khalid, Syma
Publicado 2022

Phospholipid transport to the bacterial outer membrane through an envelope-spanning bridge

por Cooper, Benjamin F., Clark, Robert, Kudhail, Anju, Bhabha, Gira, Ekiert, Damian C., Khalid, Syma, Isom, Georgia L.
Publicado 2023

Donor-strand exchange drives assembly of the TasA scaffold in Bacillus subtilis biofilms

por Böhning, Jan, Ghrayeb, Mnar, Pedebos, Conrado, Abbas, Daniel K., Khalid, Syma, Chai, Liraz, Bharat, Tanmay A. M.
Publicado 2022