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Supplementary material for 'Computational study of confinement effects in mol... Dataset
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six... -
Supplementary material for 'Olefin metathesis in confined geometries: a biomi... Dataset
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for two... -
Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs o... Dataset
Binding affinities of seven drug molecules (G1-G7) towards a common receptor (cucurbit[8]uril, CB8) were estimated from molecular dynamics (MD) simulations in the scope of the... -
Supplementary material for 'Confinement Effects for Efficient Macrocyclizatio... Dataset
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are...
