Well done to Stefano and Michail for their contributions to an extensive multi-lab study on reproducibility of host-guest binding free energies, ''The SAMPL6 SAMPLing challenge: 2 Assessing the reliability and efficiency 3 of binding free energy calculations
'', that has now been published in the Journal of Computer-Aided Molecular Design.
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 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 Baldwin and his student Gogulan Karunanithy at Oxford, thanks guys !
I am honoured to be the co-recipient of the 9th Capps Green Zomaya Award from the Royal Society of Chemistry for contributions to the field of computational medicinal chemistry.
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 here.
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.
Check out this PhD studentship opportunity if you have an interest in computational methods at the interface of molecular simulation and machine learning for enabling new approaches in drug discovery !
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.
Congratulations to the BioSimSpace team from the Universities of Edinburgh, Bristol, Nottingham & UCL for publishing ''BioSimSpace: An interoperable Python framework for biomolecular simulation''BioSimSpace: An interoperable Python framework for biomolecular simulation'' in the Journal of Open Source Software.
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 !
