New publication in JCIM, FESetup: Automating Setup for Alchemical Free Energy Simulations
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Welcome to new group members Alessio, Lisa, Alexis and David.
Welcome to new group members Joan, Jordi and Harris.
Well done to Gaetano for passing his PhD viva !
Congratulations to George for passing his PhD viva !
Congratulations to Gaetano for publishing a new article in JCTC. This work, Evaluation of Selected Classical Force Fields for Alchemical Binding Free Energy Calculations of Protein-Carbohydrate complexes, was carried out in collaboration with Sushil Kumar Mishra from the Koca lab (Central European Institute of Technology, Brno) who visited us last year, and Hannes Loeffler from STFC Daresbury.
Congratulations to Juan for publishing his postdoctoral research work on MDM2 protein dynamics in PloS Computational Biology , Elucidation of Ligand-Dependent Modulation of Disorder-Order Transitions in the Oncoprotein MDM2. You can watch below some of the simulations performed on this cancer drug target.
Congratulations to Remi and Kevin, whose recent article on the protein druggability estimator JEDI is on the cover of the latest issue of JCTC.
Congratulations to Gaetano, Remi and George, that are all starting postdocs in other labs next month. Gaetano will join the group of David Mobley at the University of California, Irvine. Remi will join the group of Prof Phil Biggin at the University of Oxford, and George will join the group of Dr Elsa Sanchez-Garcia at the Max Planck Institut für Kohlenforschung in Mulheim.
Welcome to new post-doctoral associate Antonia Mey. Antonia joins us from FU Berlin where she completed a postdoc in the Computational Molecular Biology Group with Frank Noe.