239 citations · 473 across the 10 of their papers we have counts for
4 papers · 1 filter
Speak to a Protein: An Interactive Multimodal Co-Scientist
Carles Navarro, Mariona Torrens, Philipp Thölke +2
Building a working mental model of a protein typically requires weeks of reading, cross-referencing crystal and predicted structures, and inspecting ligand complexes, an effort tha…
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…
NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanic
Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr +5
Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational…