925 citations · 3.1k across the 34 of their papers we have counts for
39 papers
Non-equilibrium generalized Langevin equation for multi-dimensional observables
Benjamin J. A. Héry, Lucas Tepper, Andrea Guljas +4
The Mori-Zwanzig formalism is a powerful theoretical framework for deriving equations of motion for coarse-grained observables in the form of generalized Langevin equations (GLEs)…
Navigating protein landscapes with a machine-learned transferable coarse-grained model
Nicholas E. Charron, Felix Musil, Andrea Guljas +18
The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost. The development of a uni…
Statistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics
Andreas Krämer, Aleksander P. Durumeric, Nicholas E. Charron +3
Machine-learned coarse-grained (CG) models have the potential for simulating large molecular complexes beyond what is possible with atomistic molecular dynamics. However, training…
Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics
Marloes Arts, Victor Garcia Satorras, Chin-Wei Huang +6
Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accur…
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…
Skipping the Replica Exchange Ladder with Normalizing Flows
Michele Invernizzi, Andreas Krämer, Cecilia Clementi +1
We combine replica exchange (parallel tempering) with normalizing flows, a class of deep generative models. These two sampling strategies complement each other, resulting in an eff…