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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... -
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... -
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: -... -
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... -
Crystallization kinetics of nanoconfined GeTe slabs in GeTe/TiTe-like superla...
Superlattices made of alternating blocks of the phase change compound Sb₂Te₃ and of TiTe₂ confining layers have been recently proposed for applications in neuromorphic devices.... -
Crystallization kinetics of nanoconfined GeTe slabs in GeTe/TiTe-like superla...
Superlattices made of alternating blocks of the phase change compound Sb₂Te₃ and of TiTe₂ confining layers have been recently proposed for applications in neuromorphic devices....