Syma Khalid Research Group @symakhalidresearchgroup - Tumblr Blog

Strange times

So we are certainly living through extraordinary times. The world seems to have changed in just a few weeks. University research is no different. The group is adapting to working remotely. Of course this is a lot easier for a computational group compared to those working in wet labs, nevertheless there are challenges for us too. Group meetings are now via zoom, which seems to be working well. We have set up a group slack channel (somewhat belatedly compared to many other groups) this too seems to be working well.

The key is to keep a feeling of togetherness and solidarity. This is best achieved through regular communication. We are planning social group meetings too. We would love to hear from others whether through here or via Zoom/Teams/Skype. Stay safe folks and keep the distance in real life but not in cyber life!

-Syma

#covid19 #remoteworking #university #computationalbacteriology #simulations #membrane #bacterialmembranes

We have recently launched the group Lego Lockdown challenge. Each group member has 50 pieces of lego (the same set) - the rules are simple; just make the best item you can. Only those 50 pieces can be used plus one other item (as long as that additional item is no bigger than the bulk of the lego item). Results of the competition will be posted here!

Group coffee break.

#science #biophysics #computational chemistry #Syma khalid #southampton #molecular dynamics

Our new supercomputer has landed

Iridis 5 arrives at Southampton. Shiny new supercomputer

#supercomputer #HPC #molecular dynamics #HEC #Syma khalid #southampton #biophysics

Latest paper on the E.coli cell membrane.

Samsudin F, Boags A, Piggot TJ, Khalid S., Braun's Lipoprotein Facilitates OmpA Interaction with the Escherichia coli Cell Wall (2017), Biophys J.

#biophysics #simulations #molecular dynamics #bacterial #syma khalid

The role of OmpA in bacterial cell wall attachment to the outer membrane

Research from the University of Southampton, in collaboration with colleagues at A*STAR in Singapore, has provided new understanding of a protein which plays an important role in protecting bacterial cells associated with harmful infections.

#AMR #antibiotics #molecular dynamics #OmpA #Syma Khalid #Southampton #research #biophysics

Our research in the spotlight

http://www.southampton.ac.uk/chemistry/news/2016/09/new-antibiotics-spotlighted-to-wider-audience.page?

Our research into the energetic barriers experienced by small molecules as they attempt to permeate through bacterial membranes is published in JPCL and highlighted as a ‘spotlight’ article.

#AMR #antibiotics #membranes #bacterial #molecular dynamics

Energetic analysis of the different barriers presented by the two leaflets of the outer membranes of Gram-negative bacteria

#AMR #bacteria #moleculardynamics #Gram-negative

Finally, this major healthcare problem is beginning to atract the attention of world leaders. Pathogenic bugs will cause many more deaths if we don't address the issue of antibiotics becoming ineffective

#AMR #antibiotics #UN #resistance #science #research

GROMACS is an optimised molecular dynamics code, primarily used for simulating the behaviour of proteins. To compile GROMACS you need, well, some compilers. I install gcc using MacPorts. Note that ...

Highly recommended for installing GROMACS5 on a mac!

#gromacs #molecular dynamics #mac #installation guide

Computational Chemistry Gordon Research Conference

https://www.grc.org/programs.aspx?id=11141

Computational Chemistry Gordon Research Conference

Theory and Simulation Across Scales in Molecular Science Dates

July 24-29, 2016 Location

PGA Catalunya Business and Convention Centre Girona, Spain Site Information Organizers

Chair: Adrian J. Mulholland

Vice Chair: Angela Wilson

#conference GRC computational chemistry simulation