21 to 30 of 40 Results
Jun 30, 2023 - PN 3-11
Wachlmayr, Johann; Fläschner, Gotthold; Pluhackova, Kristyna; Sandtner, Walter; Siligan, Christine; Horner, Andreas, 2023, "Supplementary Material for 'Entropic barrier of water permeation through single-file channels'", https://doi.org/10.18419/DARUS-3390, DaRUS, V1
Facilitated water permeation through narrow biological channels is fundamental for all forms of life. This process involves dehydration of bulk water entering the single-file region and hydrogen bond formation with channel lining amino acid residues. Despite its significance in health and disease as well as for biotechnological applications the ene... |
Jun 12, 2023
We aim to use first-principles calculations at finite temperatures in combination with machine learning (ML) techniques to derive an accurate picture of hydrogen embrittlement in Ni-based superalloys. The ML-based interatomic potential will allow for the determination of the temperature dependent antiphase boundary energy (APB energy) for γ' precip... |
May 26, 2023 - Materials Design
Gubaev, Konstantin; Zaverkin, Viktor; Srinivasan, Prashanth; Duff, Andrew; Kästner, Johannes; Grabowski, Blazej, 2023, "Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems", https://doi.org/10.18419/DARUS-3516, DaRUS, V1
Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the datasets of structures in cfg and npz formats INCAR file which was used for VASP calculations python script for reading npz format These are essentially the 2-, 3-, and 4-componen... |
May 12, 2023 - Materials Design
Forslund, Axel; Jung, Jong Hyun; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals", https://doi.org/10.18419/DARUS-3339, DaRUS, V1
Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals, Phys. Rev. B 107, 174309 (2023). This data set contains - the training sets (VASP files), - the low moment-tensor potentials (MTPs) and high-MTPs, - t... |
Rettberg, Johannes; Wittwar, Dominik; Buchfink, Patrick; Brauchler, Alexander; Ziegler, Pascal; Fehr, Jörg; Haasdonk, Bernard, 2023, "Replication Data for: Port-Hamiltonian Fluid-Structure Interaction Modeling and Structure-Preserving Model Order Reduction of a Classical Guitar", https://doi.org/10.18419/DARUS-3248, DaRUS, V1
This dataset includes the system matrices in velocity formulation and a parallel coordinates plot of the sensitivity analysis from the paper titled "Port-Hamiltonian Fluid-Structure Interaction Modeling and Structure-Preserving Model Order Reduction of a Classical Guitar". The system matrices can be used to perform further system reformulations acc... |
Mar 13, 2023 - Holm group
Gravelle, Simon; Beyer, David; Brito, Mariano E.; Schlaich, Alexander; Holm, Christian, 2023, "Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"", https://doi.org/10.18419/DARUS-3313, DaRUS, V1
Simulations and data analysis scripts for the publication "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations". The dataset contains two types of simulation scripts: all-atom simulation (GROMACS) and coarse-grained simulations (ESPRESSO). In both cases, the system is a polymer PEG bulk system. See the README fil... |
Mar 9, 2023 - NMR investigation of water confined by salt interface
Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for slit nanopores", https://doi.org/10.18419/DARUS-3180, DaRUS, V1
GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration with a given salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash... |
Mar 9, 2023 - PN 3-11
Degen, Morris; Santos, José Carlos; Pluhackova, Kristyna; Cebrero, Gonzalo; Ramos, Saray; Jankevicius, Gytis; Hartenian, Ella; Guillerm, Undina; Mari, Stefania A.; Kohl, Bastian; Müller, Daniel J.; Schanda, Paul; Maier, Timm; Perez, Camilo; Sieben, Christian; Broz, Petr; Hiller, Sebastian, 2023, "Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death'", https://doi.org/10.18419/DARUS-3373, DaRUS, V1
Eukaryotic cells can undergo different forms of programmed cell death, many of which culminate in plasma membrane rupture (PMR) as the defining terminal event. PMR was long thought to be driven by osmotic pressure, until it was recently shown to be in many cases an active process, mediated by the protein ninjurin-1 (NINJ1). Here, we studied whether... |
Mar 8, 2023 - NMR investigation of water confined by salt interface
Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for bulk solutions", https://doi.org/10.18419/DARUS-3179, DaRUS, V1
GROMACS molecular simulation input files for bulk solutions of NaCl and Na2SO4. Initial configuration with different salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash script. |
Feb 28, 2023
Biological Molecular Dynamics Simulations |
