22 citations · 44 across the 3 of their papers we have counts for
4 papers
Streaming Molecular Dynamics Simulation Data for On-the-fly Processing and Analysis
Amruthesh Thirumalaiswamy, Lawson J. Woods, Heekun Cho +6
Only a small fraction of the data generated in state-of-the-art all-atom multi-microsecond molecular dynamics (MD) simulations is typically analyzed. With femtosecond integration s…
Vibrational density of states capture the role of dynamic allostery in protein evolution
Tushar Modi, Matthias Heyden, S. Banu Ozkan
Previous studies of the flexibilities of ancestral proteins suggests that proteins evolve their function by altering their native state ensemble. Here we propose a more direct meth…
Molecular interpretation of the non-Newtonian viscoelastic behavior of liquid water at high frequencies
Julius C. F. Schulz, Alexander Schlaich, Matthias Heyden +2
Using classical as well as ab-initio molecular dynamics simulations, we calculate the frequency-dependent shear viscosity of pure water and water-glycerol mixtures. In agreement wi…
Curvature Dependence of Hydrophobic Hydration Dynamics
R. Gregor Weiß, Matthias Heyden, Joachim Dzubiella
We investigate the curvature-dependence of water dynamics in the vicinity of hydrophobic spherical solutes using molecular dynamics simulations. For both, the lateral and perpendic…