News

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 ! 

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Congratulations to Stefano Bosisio who passed his PhD viva earlier this month. You will be missed Dr Bosisio !  

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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 !  

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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. 

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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''

In collaboration with the software company Interactive Scientific  our group has developed a prototype to manage and interact with ensembles of MD simulations of biomolecular systems using Virtual Reality. This project is funded by an ERC Proof of Concept grant (iEBDD) to develop further research outputs generated by a previously awarded ERC Starting grant (EBDD). Read a press release from Interactive Scientific here.  

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