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Molecular dynamics data for UDG enzyme
UDG enzyme-MD simulation. Initially, the UDG enzyme was solvated using the TIP3P water model, and 0.15 M sodium and chloride ions were added to neutralize the system. Before... -
Molecular dynamics data for DNA base flipping
DNA base flipping trajectory files. Initial state is a double stranded DNA containing a thymine mutated to a uracil. Uracil is then flipped out according to a 100ns simulation.... -
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... -
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... -
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... -
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... -
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... -
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... -
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 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...
