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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... -
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 of the publication: Determination of Aqueous Solubility of NaCl in Molec...
This repository holds the data of the publication, "Determination of Aqueous Solubility of NaCl in Molecular Dynamics Simulation using the Kirkwood-Buff Method". -
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...
