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Supplementary Information to "Linker-Cluster Cooperativity in Confinement of ...
Files and structures for performing all-atom molecular dynamics simulations of UiO-67 and UiO-67-based structures filled with Methanol and reactant and product molecules. -
Supplementary Information to "Molecular determinants of solvent nanoseparatio...
Files and structures for performing and analysing coarse-grained molecular dynamics simulations of solvent diffusion through nanoporous carbon materials. -
Scripts and data for "Calculation of 1H-NMR relaxation rates from a model uni...
Simulations and data analysis scripts for the publication "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining". Within... -
Molecular simulation scripts for slit nanopores with tunable hydrophilicity
GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the... -
Supplementary Material for 'Entropic barrier of water permeation through sing...
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... -
Molecular simulation scripts for slit nanopores
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... -
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... -
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.... -
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... -
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... -
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... -
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: -... -
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... -
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 '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 '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 '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... -
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...