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Molecular simulation scripts for bulk solutions
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... -
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical S...
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for bulk... -
Supplementary material for 'Predicting and rationalizing the Soret coefficien...
Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' (N. E. R. Zimmermann, G. Guevara-Carrion, J.... -
Movies of thin film water on rough NaCl surface
Videos showing water molecules at a rough sodium chloride solid surface for different roughness and different water chemical potential. The force field for the water is... -
Molecular simulation scripts for thin film water on NaCl surface
LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in... -
Movies of thin film water on NaCl(100) surface
Videos showing water molecules at a sodium chloride (NaCl) solid surface for different water content. The force field for the water is TIP4P/epsilon... -
Additional data related to Schnee et al.: Mechanistic basis of the increased ...
This data collection contains additional data related to Schnee et al.: Mechanistic basis of the increased methylation activity of the SETD2 protein lysine methyltransferase... -
Python scripts related to MD simulations in "Preferential interaction of DNMT...
Python scripts used for the Molecular Dynamics Simulation presented in "Preferential interaction of DNMT3A subunits containing the R882H cancer mutation leads to dominant... -
Coalescence of two nanoscopic argon droplets by molecular dynamics simulation
Coalescence of argon droplets with a radius of R=25, 50 and 100 nm was studied with molecular dynamics simulation. The truncated and shifted Lennard-Jones (LJTS) potential was... -
Material for the paper "The possible role of lipid bilayer properties in the ...
Simulation input scripts to produce the data presented in the manuscript "The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in... -
Supplementary material for 'An atomistic view on the uptake of aromatic compo...
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all... -
Supplementary material for 'Exploring the Effect of Enhanced Sampling on Prot...
Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' containing files to (re-)execute GROMACS simulations performed during the... -
Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs o...
Binding affinities of seven drug molecules (G1-G7) towards a common receptor (cucurbit[8]uril, CB8) were estimated from molecular dynamics (MD) simulations in the scope of the... -
Supplementary material for 'Umbrella sampling and double decoupling data for ...
This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of... -
Supplementary material for 'Confinement Effects for Efficient Macrocyclizatio...
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are... -
MD simulations and ML dataset of HLA-EpiCheck epitope predictor tool
This dataset contains all the data used to implement the B-cell epitope predictor tool called HLA-EpiCheck (see https://doi.org/10.1101/2023.12.18.572133). CONTENTS: -... -
Supporting Data for: Bilayer Membranes with Frequent Flip-Flops Have Tensionl...
Dataset contains long MARTINI (v 2.2) simulations of GM1-containing lipid membranes of POPC (POPC = 1-palmitoyl-2-oleoyl-glycero-3-phosphocholine, GM1 = ganglioside GM1 or... -
Replication Data for: Self-organising phenomena in 2D complex plasma simulati...
Complex plasma with a variety of continuous and discrete dust grain size distributions are simulated in 2D with molecular dynamics simulations with radial geometry to determine... -
Unraveling the crystallization kinetics of the Ge₂Sb₂Te₅ phase change compoun...
The phase change compound Ge₂Sb₂Te₅ (GST225) is exploited in advanced non-volatile electronic memories and in neuromorphic devices which both rely on a fast and reversible... -
Unraveling the crystallization kinetics of the Ge₂Sb₂Te₅ phase change compoun...
The phase change compound Ge₂Sb₂Te₅ (GST225) is exploited in advanced non-volatile electronic memories and in neuromorphic devices which both rely on a fast and reversible...
