252 citations · 362 across the 10 of their papers we have counts for
22 papers
FAIR data enabling new horizons for materials research
Matthias Scheffler, Martin Aeschlimann, Martin Albrecht +11
The prosperity and lifestyle of our society are very much governed by achievements in condensed matter physics, chemistry and materials science, because new products for sectors su…
Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine-Trimer
Padmabati Mondal, Pierre-André Cazade, Akshaya K. Das +2
The dynamics and spectroscopy of N-methyl-acetamide (NMA) and trialanine in solution is characterized from molecular dynamics (MD) simulations using different energy functions, inc…
Dynamical properties across different coarse-grained models for ionic liquids
Joseph F. Rudzinski, Sebastian Kloth, Svenja Wörner +4
Room-temperature ionic liquids (RTILs) stand out among molecular liquids for their rich physicochemical characteristics, including structural and dynamic heterogeneity. The signifi…
Reweighting non-equilibrium steady-state dynamics along collective variables
Marius Bause, Tristan Bereau
Computer simulations generate microscopic trajectories of complex systems at a single thermodynamic state point. We recently introduced a Maximum Caliber (MaxCal) approach for dyna…
Data-driven equation for drug-membrane permeability across drugs and membranes
Arghya Dutta, Jilles Vreeken, Luca M. Ghiringhelli +1
Drug efficacy depends on its capacity to permeate across the cell membrane. We consider the prediction of passive drug-membrane permeability coefficients. Beyond the widely recogni…
Computational compound screening of biomolecules and soft materials by molecular simulations
Tristan Bereau
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the…