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Replication Data for First-principles Simulations of the Fluorescence Modulat...
This dataset contains simulation results and analyses related to the fluorescence modulation of a COX-2 specific fluorogenic probe. METHODOLOGICAL INFORMATION (1) Description of... -
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... -
Scripts and data for "Calculation of 1H-NMR relaxation rates from a model uni...
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... -
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... -
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... -
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... -
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...
