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Supplementary Data to: "Cysteine-mediated structural stabilization of the tet... Dataset
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,... -
Supplementary Information to "Linker-Cluster Cooperativity in Confinement of ... Dataset
Files and structures for performing all-atom molecular dynamics simulations of UiO-67 and UiO-67-based structures filled with Methanol and reactant and product molecules. -
Supplementary Information to "Molecular determinants of solvent nanoseparatio... Dataset
Files and structures for performing and analysing coarse-grained molecular dynamics simulations of solvent diffusion through nanoporous carbon materials. -
Scripts and data for "Calculation of 1H-NMR relaxation rates from a model uni... Dataset
Simulations and data analysis scripts for the publication "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining". Within... -
Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations... Dataset
This data set contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of... -
Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning Dataset
The simulation files, molecule topologies, and analysis workflows required to generate the results of our paper 'ART-SM: Boosting Fragment-Based Backmapping by Machine Learning'... -
Replication Data for: Bridging Microscopic Dynamics and Hydraulic Permeabilit... Dataset
Simulation input scripts used for "Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials" The folders the corresponding... -
Replication Data for: Transferable Anisotropic Mie Potential Force Field for ... Dataset
Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for... -
Molecular simulation scripts for slit nanopores with tunable hydrophilicity Dataset
GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the... -
Supplementary material for "The Effects of Surfaces and Confinement on Formic... Dataset
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory mdp) are... -
Data for: Thermodynamic properties on the homologous temperature scale from d... Dataset
Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in... -
Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Co... Dataset
This dataset contains input files and results from Grand Canonical Monte Carlo (GCMC) adsorption simulation and Molecular Dynamics (MD) Simulation. All data is presented in a... -
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical S... Dataset
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for bulk... -
Material for the paper "The possible role of lipid bilayer properties in the ... Dataset
Simulation input scripts to produce the data presented in the manuscript "The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in... -
Dataset belonging to the publication: "Phase behavior of binary mixtures of h... Dataset
Raw and processed data for: Dynamic and Static Light Scattering, Small-angle Neutron Scattering, Small-angle X-ray Scattering (for binary mixtures), Capillary Viscosimetry,... -
Supplementary material for 'Computational study of confinement effects in mol... Dataset
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six... -
Scripts for "Assessing the validity of NMR relaxation rates obtained from coa... Dataset
Simulations and data analysis scripts for the publication "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations". The dataset contains two... -
Molecular simulation scripts for slit nanopores Dataset
GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration... -
Molecular simulation scripts for bulk solutions Dataset
GROMACS molecular simulation input files for bulk solutions of NaCl and Na2SO4. Initial configuration with different salt concentration can be generated using the Python script... -
Supplementary material for 'Predicting and rationalizing the Soret coefficien... Dataset
Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' (N. E. R. Zimmermann, G. Guevara-Carrion, J....
