58 citations
4 papers
AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics
Antonio Mirarchi, Raul P. Pelaez, Guillem Simeon +1
All-atom molecular simulations offer detailed insights into macromolecular phenomena, but their substantial computational cost hinders the exploration of complex biological process…
mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics
Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis
Recent advancements in protein structure determination are revolutionizing our understanding of proteins. Still, a significant gap remains in the availability of comprehensive data…
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations
Raul P. Pelaez, Guillem Simeon, Raimondas Galvelis +6
Achieving a balance between computational speed, prediction accuracy, and universal applicability in molecular simulations has been a persistent challenge. This paper presents subs…
PlayMolecule Viewer: a toolkit for the visualization of molecules and other data
Mariona Torrens-Fontanals, Panagiotis Tourlas, Stefan Doerr +1
PlayMolecule Viewer is a web-based data visualization toolkit designed to streamline the exploration of data resulting from structural bioinformatics or computer-aided drug design…