27 datasets found

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...

Selected structures (in the Protein Data Bank format) from molecular dynamics simulations depicting water channels within fully hydrated Photosystem II. All structures are based...

XYZ structures and trajectories for Cytochrome C modeling at the level of Density Functional Theory.

In this study, we develop a computational model to focus on how VOCs and water in the environment interact with the acrylic polymers found in modern paints. This dataset...

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...

Two Temperature Model - Molecular Dynamics (TTM-MD) simulations describing the interaction of Swift Heavy Ions (0.35-0.54 MeV/amu Xe, 0.6 and 5.8 MeV/amu Pb, and 3.8 MeV/amu U...