35 citations · 53 across the 6 of their papers we have counts for
6 papers
Optimal Intermediate Hamiltonians for Non-Equilibrium Free Energy Calculations: A Numerical Study of Markov Models
David Beyer, Helmut Grubmüller
The Jarzynski relation enables the estimation of equilibrium free energy differences from non-equilibrium, finite-time switching simulations. These estimates usually converge poorl…
How Topology Shapes the Phase Behavior of Polyelectrolytes
David Beyer, Pierre J. Walker, Lena Tarrach +2
We develop a topology-specific theory of polyelectrolyte coacervation using the random phase approximation and apply it to both simple and complex coacervation. Our results for sta…
CO2-induced Drastic Decharging of Dielectric Surfaces in Aqueous Suspensions
Peter Vogel, David Beyer, Christian Holm +1
We study the influence of airborne CO2 on the charge state of carboxylate stabilized polymer latex particles suspended in aqueous electrolytes. We combine conductometric experiment…
pyMBE: the Python-based Molecule Builder for ESPResSo
David Beyer, Paola B. Torres, Sebastian P. Pineda +4
We present the Python-based Molecule Builder for ESPResSo (pyMBE), an open source software to design custom Coarse-Grained (CG) models, as well as pre-defined models of polyelectro…
A Generalized Grand-Reaction Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase
David Beyer, Christian Holm
We introduce a Monte-Carlo method that allows for the simulation of a polymeric phase containing a weak polyelectrolyte, which is coupled to a reservoir at a fixed pH, salt concent…
Explaining Giant Apparent Shifts in Weak Polyelectrolyte Brushes
David Beyer, Peter Košovan, Christian Holm
Recent experiments on weak polyelectrolyte brushes found marked shifts in the effective p that are linear in the logarithm of the salt concentration. Comparing explic…