138 citations · 141 across the 3 of their papers we have counts for
4 papers
Stochastic Algorithms for Large-Scale Composite Optimization: the Case of Single-Shot X-FEL Imaging
D. Russell Luke, Steffen Schultze, Helmut Grubmüller
We apply a recently developed framework for analyzing the convergence of stochastic algorithms to the general problem of large-scale nonconvex composite optimization more generally…
De novo structural ensemble determination from single-molecule X-ray scattering: A Bayesian approach
Steffen Schultze, Helmut Grubmüller
Single molecule X-ray scattering experiments with free electron lasers have opened a new route to the structure determination of biomolecules. Because typically only very few photo…
GROMACS in the cloud: A global supercomputer to speed up alchemical drug design
Carsten Kutzner, Christian Kniep, Austin Cherian +4
We assess costs and efficiency of state-of-the-art high performance cloud computing compared to a traditional on-premises compute cluster. Our use case are atomistic simulations ca…
Atomistic simulations of the human proteasome inhibited by a covalent ligand
Michal H. Kolář, Lars V. Bock, Helmut Grubmüller
The proteasome is a large biomolecular complex responsible for protein degradation. It is under intense research due to its fundamental role in cellular homeostasis, and tremendous…