925 citations · 1.2k across the 10 of their papers we have counts for
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Machine learning for protein folding and dynamics
Frank Noé, Gianni De Fabritiis, Cecilia Clementi
Many aspects of the study of protein folding and dynamics have been affected by the recent advances in machine learning. Methods for the prediction of protein structures from their…
Variational Selection of Features for Molecular Kinetics
Martin K. Scherer, Brooke E. Husic, Moritz Hoffmann +3
The modeling of atomistic biomolecular simulations using kinetic models such as Markov state models (MSMs) has had many notable algorithmic advances in recent years. The variationa…
Particle-based membrane model for mesoscopic simulation of cellular dynamics
Mohsen Sadeghi, Thomas R. Weikl, Frank Noé
We present a simple and computationally efficient coarse-grained and solvent-free model for simulating lipid bilayer membranes. In order to be used in concert with particle-based r…