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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,... -
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... -
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... -
Molecular simulation scripts for slit nanopores with tunable hydrophilicity
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...
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory mdp) are... -
Supplementary Material for 'Entropic barrier of water permeation through sing...
Facilitated water permeation through narrow biological channels is fundamental for all forms of life. This process involves dehydration of bulk water entering the single-file... -
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... -
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 '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... -
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 '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... -
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... -
Molecular simulation scripts for slit nanopores
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
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 '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... -
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.... -
Movies of thin film water on rough NaCl surface
Videos showing water molecules at a rough sodium chloride solid surface for different roughness and different water chemical potential. The force field for the water is... -
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... -
Movies of thin film water on NaCl(100) surface
Videos showing water molecules at a sodium chloride (NaCl) solid surface for different water content. The force field for the water is TIP4P/epsilon... -
Additional data related to Schnee et al.: Mechanistic basis of the increased ...
This data collection contains additional data related to Schnee et al.: Mechanistic basis of the increased methylation activity of the SETD2 protein lysine methyltransferase...
