239 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Institució Catalana de Recerca i Estudis AvançatsES7 papers
- Universitat Pompeu FabraES7 papers
- Barcelona Biomedical Research ParkES6 papers
- Instituto di BiofisicaES3 papers
- National Research CouncilLK3 papers
- Freie Universität BerlinDE2 papers
- Rice UniversityUS2 papers
- Center for Theoretical Biological PhysicsUS1 paper
- Institute of Molecular Bioimaging and PhysiologyIT1 paper
- Microsoft (Germany)DE1 paper
- Princeton UniversityUS1 paper
- Stanford UniversityUS1 paper
3 papers · 1 filter
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…