11 datasets found

The CO₂ hydrogenation reaction to produce methanol holds great significance as it contributes to achieving a CO₂-neutral economy. Previous research identified isolated Cu⁺...

This repository contains all-atom molecular dynamics simulation data for four H3/CENP-A nucleosome systems, labeled by their PDB IDs: 1kx5, 3lz0, 6o1d, and 6o1e

The preferred structures of lithium halides (LiX, with X = Cl, Br, I) in organic solvents have been the subject of a wide scientific debate, and a large variety of forms has...

Simulation files including input files, simulations parameters, and trajectories of STARD2 project

Data associated to the paper Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics.

Molecular dynamics simulation files of STARD4 paper: Lipid specificity of the human cholesterol transfer protein STARD4

This archive contains the simulation trajectories used in https://doi.org/10.1021/acs.jpclett.3c01284

source simulation files, analysis data, source code, manuscript etc. for the publication

Three folders are included in the datasets: 1. "imm1": All IMM1-GC simulations stored in the following directories. Organisation is always the same: - DCD files can be found in...

Results for Tyrosine-choline, Phenylalanine-choline and Tryptophan-choline force field improvements. For ease of processing, results from both works are kept together. Results...

Results for Tyrosine-choline, Phenylalanine-choline and Tryptophan-choline force field improvements. For ease of processing, results from both works are kept together. Results...