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
7 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…
Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
Maciej Majewski, Adrià Pérez, Philipp Thölke +7
A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships t…
TorchMD: A deep learning framework for molecular simulations
Stefan Doerr, Maciej Majewsk, Adrià Pérez +5
Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved…
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning
Raimondas Galvelis, Stefan Doerr, Joao M. Damas +2
Fast and accurate molecular force field (FF) parameterization is still an unsolved problem. Accurate FFs are not generally available for all molecules, like novel druglike molecule…