Gianni De Fabritiis

Universitat Pompeu Fabra (UPF)

Experimental Sciences & Mathematics

I hold a degree in applied mathematics from University of Bologna and a PhD in computational chemistry from University of London.  Currently, I am heading the computational biophysics laboratory at Universitat Pompeu Fabra, associate Professor at the master of bioinformatics and I am co-founder and scientific advisor of Acellera Ltd.

Research interests

My group research interests are broadly in computing and biomedicine. Specifically, we develop new computational methods and algorithms, we apply them to simulate and understand biological data and we design molecules with therapeutic applications in mind.

Selected publications

– Doerr S, Harvey MJ, Noe F & De Fabritiis G 2016, ‘HTMD: High-Throughput Molecular Dynamics for Molecular Discovery’, Journal Of Chemical Theory And Computation, 12, 4, 1845 – 1852.

– Stanley N, Pardo L & De Fabritiis G 2016, ‘The pathway of ligand entry from the membrane bilayer to a lipid G protein-coupled receptor’, Scientific Reports, 6, 22639.

– Ferruz N & De Fabritiis G 2016, ‘Binding Kinetics in Drug Discovery’, Molecular Informatics, 35, 6-7, 216 – 226.

– Ferruz N, Tresadern G, Pineda-Lucena A & De Fabritiis G 2016, ‘Multibody cofactor and substrate molecular recognition in the myo-inositol monophosphatase enzyme’, Scientific Reports, 6, 30275.