2 papers
q-bio.BM2025
Towards better structural models from cryo-electron microscopy data with physics-based methods
Hande Boyaci Selcuk, Gabriella Reggiano, Jacob Robson-Tull +2
Cryo-electron microscopy can now routinely deliver atomic resolution structures for a variety of biological systems. The relevance and value of these structures is directly related…
physics.chem-ph2023
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
Peter Eastman, Raimondas Galvelis, Raúl P. Peláez +22
Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use…