65 datasets found

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

GROMACS simulation files, initial and final snapshots (all atoms) as well as simulation trajectories (proteins, ligands, membrane) of (i) beta-arrestin 2 (barr2) in inactive and...

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

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,...

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:...

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,...

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...

Data for the Publication Free-energy perturbation in the exchange-correlation space accelerated by machine learning: Application to silica polymorphs This data set contains:...

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 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 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...

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...

Simulation trajectories for gas clathrate hydrate equilibration, dissociation, and formation nanoconfined within a porous activated carbon host. The simulations were performed...

Trajectories and data analysis of molecular dynamics simulations of NUP98-HOXA9 (NHA9) chimeric protein.

<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...