180 citations · 858 across the 19 of their papers we have counts for
8 papers · 1 filter
ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models
Zhen-Hao Xu, James Vance, Nikita Tretyakov +9
ESPResSo++ is an open-source software package for molecular dynamics (MD) simulations with a particular emphasis on coarse-grained (CG) models of soft matter systems. Written in C+…
ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
Horacio V. Guzman, Nikita Tretyakov, Hideki Kobayashi +6
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within…
IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids
Tiago E. de Oliveira, Paulo A. Netz, Kurt Kremer +2
We present a coarse-graining strategy that we test for aqueous mixtures. The method uses pair-wise cumulative coordination as a target function within an iterative Boltzmann invers…
Hierarchies in Nucleation Transitions
Christoph Junghans, Wolfhard Janke, Michael Bachmann
We discuss the hierarchy of subphase transitions in first-order-like nucleation processes for an exemplified aggregation transition of heteropolymers. We perform an analysis of the…
Statistical Mechanics of Aggregation and Crystallization for Semiflexible Polymers
Christoph Junghans, Michael Bachmann, Wolfhard Janke
By means of multicanonical computer simulations, we investigate thermodynamic properties of the aggregation of interacting semiflexible polymers. We analyze a mesoscopic bead-stick…
Thermodynamics of Peptide Aggregation Processes. An Analysis from Perspectives of Three Statistical Ensembles
Christoph Junghans, Michael Bachmann, Wolfhard Janke
We employ a mesoscopic model for studying aggregation processes of protein-like hydrophobic-polar heteropolymers. By means of multicanonical Monte Carlo computer simulations, we fi…
Microcanonical Analyses of Peptide Aggregation Processes
Christoph Junghans, Michael Bachmann, Wolfhard Janke
We propose the use of microcanonical analyses for numerical studies of peptide aggregation transitions. Performing multicanonical Monte Carlo simulations of a simple hydrophobic-po…
Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat
Christoph Junghans, Matej Praprotnik, Kurt Kremer
We introduce a variation of the dissipative particle dynamics (DPD) thermostat that allows for controlling transport properties of molecular fluids. The standard DPD thermostat act…