Congratulations to Jordi, Arun, Antonia, Charis, Harris, Alessio whose contributions to our work on manipulating loop dynamics in enzymes via MD simulations and biophysical measurements has now been published in Chemical ScienceChemical Science. This was hard work, kudos to Jordi for pushing this through across the finish line. It wouldn't have been possible without the outstanding contributions from NMR wizard Andy BaldwinAndy Baldwin and his student Gogulan Karunanithy at Oxford, thanks guys !  

Antonia Mey has now officially left the group, but we are super excited that she is staying in the School of Chemistry where she has started her tenure as Cristina Miller fellow, you can read about Antonia's new research group herehere.  

Well done to Lisa Patric for defending successfully her Phd viva earlier this month ! Lisa has moved on to new position as data scientist in the healthcare sector, we wish her the very best for her next steps. 

PHOTO 2019 12 16 16 12 07

I'm excited that our collaboration with the life science software company Cresset has now led to the release of an FEP workflow based on open source academic code in Cresset's Flare user interface for structure-based drug design. This will hopefully significantly broaden the reach of open source academic software at pharmaceutical R&D sites across the world. Well done to Max and the broader software developers team at Cresset who worked hard to move from concept to commercial release over a 15 month period. 

Link to press release from CressetLink to press release from Cresset

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 ! 

3f26e6ec 74c8 46b3 8115 99ab7c26a232

IMG 20190413 191430