40 citations · 63 across the 4 of their papers we have counts for
4 papers
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…
Modeling the Current Modulation of Bundled DNA Structures in Nanopores
Kai Szuttor, Florian Weik, Jean-Noël Grad +1
We investigate the salt-dependent current modulation of bundled DNA nanostructures in a nanopore. To this end, we developed four simulation models for a 2x2 origami structure with…
An Environment for Sustainable Research Software in Germany and Beyond: Current State, Open Challenges, and Call for Action
Hartwig Anzt, Felix Bach, Stephan Druskat +40
Research software has become a central asset in academic research. It optimizes existing and enables new research methods, implements and embeds research knowledge, and constitutes…
Locating large flexible ligands on proteins
Jean-Noël Grad, Alba Gigante, Christoph Wilms +5
Many biologically important ligands of proteins are large, flexible, and often charged molecules that bind to extended regions on the protein surface. It is infeasible or expensive…