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Input files and workflow scripts for molecular simulations of salt crystal gr...
Set of GROMACS molecular dynamics input scripts, Python helper tools, and workflow scripts for simulating salt precipitation under controlled supersaturation. The repository... -
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... -
Replication Data for Omega-3 DHA as a Blank Canvas: A Molecular Approximation...
This dataset brings together computational models and simulation results that explore how lipid-based molecules affect the human LGR6 receptor, a G protein-coupled receptor... -
Computational and experimental reference data: Molecular dynamics of the intr...
This dataset includes the computational and experimental data for the publication: "Molecular Dynamics of the Intrinsically Disordered Protein COR15A – A Force Field Validation... -
Replication Data for: Exploring allosteric properties of mammalian ALOX15: oc...
This dataset contains binding modes of compound 3 into ALOX15 dimer and of AA and LA into 3(1)/(2):ALOX15 complexes obtained with docking calculations along with the initial and... -
Supplementary Data to: "Cysteine-mediated structural stabilization of the tet...
Simulation files, molecular structures and trajectories tetrameric GlpF wild type and M4C mutant. in the latter, 4 cysteine residues in the transmembrane helix bundle of GlpF,... -
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. -
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.... -
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... -
Data for: Electronic Moment Tensor Potentials include both electronic and vib...
Data for "Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10,... -
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... -
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... -
Supplementary material for 'Computational study of confinement effects in mol...
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six... -
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. -
MD Simulations with PRDM9
This data collection contains additional data related to Graf et al.: "Investigation and design of the dual specificity of the PRDM9 protein lysine methyltransferase". This... -
Research Data: "APL@voro—interactive visualization and analysis of cell membr...
Here, we summarise available data and source code regarding the publication "APL@voro—interactive visualization and analysis of cell membrane simulations". Abstract...
