65 datasets found

The data in this repository support the findings presented in the article "Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using...

This data set includes DFT and MD data that was used for the paper "Development and validation of an electron temperature-dependent interaction potential for silicon and copper...

This dataset provides the script used to generate combinatorial sequences of amino acids as well as the resulting list of sequences. Also, it provides the starting points to run...

This dataset houses Replication Data for: Revisiting Water Adsorption on TiO2 and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study. The dataset shares the DFTB-level...

This dataset contains files related to MD simulations conducted within the following publication: Cecilia P. Sanchez, Uljana Kravčenko, Svenja De Buhr, Charlotta Funaya, Ulrich...

In this repository you will find data regarding the system parametrization, the input for molecular dynamics simulations performed with Amber, and the input files for...

This dataset contains the research poster and poster abstract together with the simulation input files, topology definition, trajectory data, and Python analysis scripts used in...

This dataset houses Replication Data for: Adsorption of guanine on oxygen-deficient TiO2 surface: A combined MD-DFTB/DFT strategy. The dataset shares the DFT-level computational...

This dataset houses a research poster and its poster abstract. The set of documents was first presented at the doctoral days organized by the Doctoral Committee of the...

This dataset houses a research poster and its poster abstract. The set of documents was first presented at the doctoral days organized by the Doctoral Committee of the...

This dataset houses a research poster, its poster abstract, and its award certificate. The set of documents was first presented at The Virtual 10th International Conference on...

This dataset contains trajectory data of the protein ubiquitin with different amino acid mutations at position 11. The variants present in this dataset are wt, K11R, K11Q, K11C,...

This data set contains molecular dynamics simulations of the ubiquitin-like signaling protein FAT10 (Ubiquitin-D). It is composed of 150 simulation trajectories with 200 ns...

The underlying study focused on ligand binding of bivalent ligands to the guanidine-II riboswitch. The dataset was generated using MD simulations and Machine Learning (ML)...

This dataset contains trajectory data of linear linked ubiquitin dimers (diUb). Each simulation (12x) is 50 ns long and was started from an open (ubiquitin moieties are...

The dataset comprises atomistic molecular dynamics simulations of ubiquitylated linker histone H1. The provided data has been stripped from solvent and subsampled with a 50 ps...

This dataset contains the research poster and poster abstract together with the simulation input files, topology definition, trajectory data, and Python analysis scripts used in...

Build scripts, benchmark scripts, raw data, and analysis scripts accompanying the manuscript "Coupling ESPResSo and waLBerla for scalable soft matter simulations with...

MD data (author K. Pluhackova): Initial coordinate and simulation input files and a coordinate files of the final outputs as well as of the simulation trajectories (protein...

In this repository you will find data regarding the system parametrization, the input for molecular dynamics simulations performed with Amber, and the input files for...