25 datasets found

This open-access dataset presents Version 1 of the Prion Degradome Foundation Atlas, a curated proteolytic peptide resource designed to advance translational research in prion...

Data and code for the paper: On the electronic normal modes of the Meyer-Miller-Stock-Thoss representation of nonadiabatic dynamics Includes data for 4 bead and 8 bead results...

The datasets contain the results from quantum dynamics simulations on cyclohexadiene and butatriene using both analytical potentials and direct dynamics. They were produced...

Input and operator files to calculate state populations and spectra of photo-excited 1,1-difluoroethylene using the Quantics program. Theses files can be used together with...

Data supporting the calculations in the paper. These include the input and output files for the Quantics program to run DD-vMCG and iMCG simulations of a GFP cluster model, as...

Data supporting the calculations in the paper. These include the input and output files for the Quantics program to run vMCG and ML-MCTDH simulations of a uracil vibronic...

(I) A compressed ASCII encoded archive (NDA-all-datasets.tar.gz) which contains 5 datasets: The Neurofilament Degradome Atlas (NDA-dataset.txt): this is the basic dataset for...

Data supporting the calculations in the paper. These include the input and output and database files for the Quantics program to run DD-vMCG simulations of the photodissociation...

GFAP Degradome Foundation Atlas Version 3: Extended Coverage of GFAP isoforms and mutations This open-access dataset presents the Version 3 of the Glial Fibrillary Acidic...

Huntingtin Degradome Foundation Atlas This open-access dataset introduces Version 1 of the Huntingtin Degradome Foundation Atlas, a curated proteolytic peptide resource designed...

In this study we have demonstrated a computational model for the simulation of excited electronic states of radicals whose parameters are learned from experimental excited-state...

Wolframin Degradome Foundation Atlas (Version 1): This open-access dataset presents Version 3 of the Wolframin Degradome Foundation Atlas, a comprehensive proteolytic peptide...

This dataset contains all the necessary information to reproduce the results presented in the manuscript "Streamlined Machine Learning Protocol for the Discovery of Singlet...

<p>The direct conversion of methane-to-methanol remains a critical challenge in methane valorization. In this study, we unveil the crucial role of...

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

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...

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...

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

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