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Molecular simulation scripts for thin film water on NaCl surface
LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in... -
Supplementary material for 'Predicting and rationalizing the Soret coefficien...
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.... -
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical S...
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for bulk... -
Molecular simulation scripts for bulk solutions
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... -
Additional data related to Khella et al.: The T1150A cancer mutant of the pro...
This data collection contains additional data related to Khella et al.: "The T1150A cancer mutant of the protein lysine methyltransferase NSD2 can introduce H3K36... -
Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Co...
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... -
Scripts for "Assessing the validity of NMR relaxation rates obtained from coa...
Simulations and data analysis scripts for the publication "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations". The dataset contains two... -
Supplementary material for 'Towards a structural identification of metastable...
This dataset contains simulation input files for GROMACS (topologies, index, simulation parameters, starting frames, run script) to be able to reproduce the data in the... -
Data for: Thermodynamic properties on the homologous temperature scale from d...
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 'Structural basis for ninjurin-1 mediated plasma m...
Eukaryotic cells can undergo different forms of programmed cell death, many of which culminate in plasma membrane rupture (PMR) as the defining terminal event. PMR was long... -
Supplementary material for "The Effects of Surfaces and Confinement on Formic...
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory mdp) are... -
Additional data related to Weirich et al.: Discovery of new NSD2 non-histone ...
This data collection contains additional data related to Weirich et al.: "Discovery of new NSD2 non-histone substrates and design of a super-substrate". This includes Modelled... -
Replication Data for: Transferable Anisotropic Mie Potential Force Field for ...
Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for... -
Replication Data for: Bridging Microscopic Dynamics and Hydraulic Permeabilit...
Simulation input scripts used for "Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials" The folders the corresponding... -
Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations...
This data set contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of... -
Research Data: "APL@voro—interactive visualization and analysis of cell membr...
Here, we summarise available data and source code regarding the publication "APL@voro—interactive visualization and analysis of cell membrane simulations". Abstract... -
Research Data Summary for: "Systematic analysis, aggregation and visualisatio...
Here, we summarise available data and source code regarding the publication "Systematic analysis, aggregation and visualisation of interaction fingerprints for molecular... -
Supplementary material for 'Computational study of confinement effects in mol...
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six... -
Data for: Electronic Moment Tensor Potentials include both electronic and vib...
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,... -
Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning
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'...
