Gianni De Fabritiis
Pompeu Fabra University(ES)
Publications by Year
Research Areas
Protein Structure and Dynamics, Computational Drug Discovery Methods, Machine Learning in Materials Science, Enzyme Structure and Function, Receptor Mechanisms and Signaling
Most-Cited Works
- → ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale(2009)945 cited
- → KDEEP: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks(2018)939 cited
- → DeepSite: protein-binding site predictor using 3D-convolutional neural networks(2017)811 cited
- Identification of slow molecular order parameters for Markov model construction(2013)
- → Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations(2011)684 cited
- → Machine Learning of Coarse-Grained Molecular Dynamics Force Fields(2019)503 cited
- → HTMD: High-Throughput Molecular Dynamics for Molecular Discovery(2016)476 cited
- → An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware(2009)402 cited
- → OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials(2023)380 cited
- → Complete protein–protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling(2017)375 cited