45 datasets found

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 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...

<p><span>Thermoresponsive hydrogels exhibit reversible deswelling at the volume phase transition (VPT), associated to a minimum of the Poisson's ratio...

This repository contains the PLUMED-2 input files required to generate the data used in the ITRE publications. ITRE is a method to reweight Molecular Dynamics trajectory biased...

A transient state of the excess electron in liquid water preceding the development of the solvation shell, the so-called wet electron, has been invoked to explain spectroscopic...

Data and scripts for replicating results and the investigation presented in the paper. This includes the dft parameters for generating training data, all training and data...

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,...

This dataset supports the development and validation of machine learning interatomic potentials (MLIPs) for modeling hydrogen absorption in C14 (hexagonal) and C15 (cubic)...

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...

In this study the combined theoretical and experimental approach Zr-UiO-67-MOFs with ortho-N-acylproline-functionalized biphenyl-dicarboxylate linkers were prepared and compared...

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...

Simulation files, molecular structures and trajectories, and jupyter notebooks used for analysis underlaying our publication on membrane insertion of monomeric gasdermin D to E....

Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108,...

This is the repository holding the inputs for atomistic Molecular Dynamics Simulations of nano-confined mica slabs as well as the outputs for cDFT calculations. Also, scripts...

Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in...

Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI:...

Electronic supporting information, simulation scripts, simulation data and plotting scripts for the paper "Simulations Explain the Swelling Behavior of Hydrogels with...

Electronic supporting information, simulation scripts, simulation data and plotting scripts for the paper "The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at...

This dataset contains the input, configuration and output files described in Lanrezac & Baaden 2023. It also contains binaries or UnityMol, MDDriver and BioSpring, which are...