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.
Congratulations to Michail and Stefano for their new publication in JCAMD ''Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge'' .
We say goodbye to Stefano Bosisio who has taken up a data modeller position at Sainsburys bank. As you can see below Stefano looks clearly happy about his transition to the private sector.
Welcome to Jonathan Richards who has taken up a short postdoc position to work on synthesis of Cyclophilin inhibitors.
A warm goodbye to Alessio De Simone who has taken a research scientist position at Sygnature Discovery.
Many thanks to InnovateUK for the award of a grant to support our translational research activities.
At the recent D3R 2018 Workshop (https://drugdesigndata.org/) PhD student Michail Papadourakis presented blinded predictions of host-guest binding energies submitted to the SAMPL6. The results were among the top-ranked in terms for correlation coefficients (ca. 0.9) or MUE ( < 1 kcal.mol-1) for two host-guest families. Michail is already working hard on improving methodologies to adress systems for which predictions fared less well.
Congratulations to Stefano Bosisio for a publishing in Chemical Science with the O'Hagan group at St Andrews a computational and experimental study on the drug-like properties of ‘Janus face’ all-cis tetrafluorocyclohexyl rings.
Welcome to new postdoctoral-associate Salomé Llabrés. Salomé previously completed a postdoc with Ulrich Zachariae at the University of Dundee.
Read about some of the computational work on drug design and Cyclophilins that we have carried out thanks to ARCHER, the UK's national supercomputing service here.
