We have recently completed exciting studies with our VR prototype for interactive ensemble MD simulations of protein conformational changes and some of the results will be presented at the ACS Fall 2019 meeting in San Diego. A walkthrough video of our prototype is available here
https://www.youtube.com/watch?v=TjJJhRWqlCQ&feature=youtu.be
Well done Jordi for the stellar work !
Our virtual reality prototype for interactive molecular dynamics simulations was recently showcased at the Edinburgh Science Festival as part of the 'Computer-powered chemistry' animation. Thanks to the demonstrators that made this event a success !
Well done to Pattama Wapeesittipan and Antonia Mey for publishing the article ''Allosteric effects in cyclophilin mutants may be explained by changes in nano-microsecond time scale motions'' in Communications Chemistry. You can read a Behind the paper blog post on this work here.
Congratulations to Stefano Bosisio who passed his PhD viva earlier this month. You will be missed Dr Bosisio !
We had a busy November and had many reasons to celebrate as the ERC starting grant ended. Arun has moved on to take up a PDRA position at the University of Warwick with Józef R. Lewandowski, Cesar is moving back to Mexico to take up a position at Tecsiquim, JR is moving on to England, and finally Pattama successfully defended her PhD thesis ! Well done everyone and wishing you all the best for your next endeavors.
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A big well done to Alessio, Charis, Harris, Arun, Jordi who have now published their work on the development of novel cyclophilin inhibitors in the journal Chemical Science. Wonderful interplay between molecular simulations, organic syntheses, X-ray diffraction measurements, ITC experiments, SPR experiments thanks to a great network of support from the Hulme, Walkinshaw, Barlow labs, and the Edinburgh Protein Production facility. And a big thank you to Dahlia Doughty-Shenton in the Carragher lab for running all the cell assays !
Congratulations to Stefano Bosisio for co-authoring the paper ''Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software'' now published in the Journal of Chemical Theory and Computation. This was a large collaborative effort between Hannes Loeffler and the groups of David Mobley and Benoit Roux.
The academic year is in full swing now and we welcome several new group members. Jenke Scheen and Maria-Eleni Kouridaki are new PhD students. Sofia Barami will finish the second half of her PhD studies with the group. Max Kuhn is a molecular simulation software scientist working on a collaboration with Cresset. Pepy Iliev and Calum Smart are final year undergraduate students.
Goodbye to Charis Georgiou who, after 5y with us, has moved on to new pastures to take up a postdoc position at the University of Bergen with Ruth Brenk. Pattama is also leaving us to move further up North.
Congratulations to Joan Clark-Nicolas for winning a prize at the 6th CCPBioSim annual meeting for his poster on ''A Collective Variable and a Sampling Algorithm to Induce the Opening of Cryptic Pockets in Proteins''