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Supplementary Material for "Refinement of CHARMM36m force field parameters fo...
GROMACS simulation files, input and final structures for CHARMM36m MD simulations including our refined parameters for phosphorylated serine in 3 different protonation states.... -
Replication Data for Omega-3 DHA as a Blank Canvas: A Molecular Approximation...
This dataset brings together computational models and simulation results that explore how lipid-based molecules affect the human LGR6 receptor, a G protein-coupled receptor... -
MD simulations aSyn fibrils (trajectories)
Trajectories and topology files for CALVADOS simulations. Molecular dynamics simulations validate interactions between candidate therapeutic peptides and brain-derived... -
Replication Data for: Exploring allosteric properties of mammalian ALOX15: oc...
This dataset contains binding modes of compound 3 into ALOX15 dimer and of AA and LA into 3(1)/(2):ALOX15 complexes obtained with docking calculations along with the initial and... -
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... -
Publication data for: "Mesoporous Confinement Enables Activity Boost in Coope...
This dataset contains research data for the publication "Mesoporous Confinement Enables Activity Boost in Cooperative Asymmetric Catalysis in Analogy to Enzymes". Content: 1)... -
Replication Data for: "Palladium Hydride Catalysts Confined in Silica Mesopor...
All primary data files of measurement and processed data of the journal article mentioned under related publications from Estes group and Hansen group can be found here. The... -
Supplementary Data to: "Activation mechanism of the full-length histidine kin...
MD data (author K. Pluhackova): Initial coordinate and simulation input files and a coordinate files of the final outputs as well as of the simulation trajectories (protein... -
MD simulations aSyn fibrils (trajectories)
Trajectories and topology files for CALVADOS simulations. Molecular dynamics simulations validate interactions between candidate therapeutic peptides and brain-derived... -
Input files and workflow scripts for molecular simulations of salt crystal gr...
Set of GROMACS molecular dynamics input scripts, Python helper tools, and workflow scripts for simulating salt precipitation under controlled supersaturation. The repository... -
Supplementary Data to: "Cysteine-mediated structural stabilization of the tet...
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 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... -
Supplementary Information to "Linker-Cluster Cooperativity in Confinement of ...
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...
Files and structures for performing and analysing coarse-grained molecular dynamics simulations of solvent diffusion through nanoporous carbon materials. Alternatively to our... -
MD Simulations with PRDM9
This data collection contains additional data related to Graf et al.: "Investigation and design of the dual specificity of the PRDM9 protein lysine methyltransferase". This... -
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... -
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'...
