1 to 10 of 200 Results
Nov 25, 2021 - Molecular Simulation
Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/darus-2104, DaRUS, V1
This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and doub... |
Nov 25, 2021 -
Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
Gzip Archive - 291.5 MB -
MD5: 8d02b26f3e61997c947c6fecbae2a403
Contains simulation data (in-/output, scripts) from alchemical double decoupling |
Nov 25, 2021 -
Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
Gzip Archive - 3.4 MB -
MD5: c700659d5c6c890fdac4b1d9dff636ce
Contains simulation data (in-/output, scripts) from Umbrella Sampling |
Sep 14, 2021 - Molecular Simulation
Kraus, Hamzeh; Hansen, Niels, 2021, "Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'", https://doi.org/10.18419/darus-1752, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst... |
Unknown - 605 B -
MD5: 851e0bdfa1d9b8962f766fd552f8fb52
Cartesian coordinates of a single benzene molecule in .gro format. |
application/vnd.shana.informed.formtemplate - 6.3 KB -
MD5: c2286257447efbb1be7eb32372378a14
Topology file of a benzene molecule in .itp format. |
Unknown - 7.6 MB -
MD5: 5716ace561ff54315d17ae91cfbbd212
Cartesian coordinates of the simulation box of the 2.5nm pore with 1 catalyst molecule in .gro format. |
Unknown - 7.6 MB -
MD5: 7ea0e7382a11bc777baf035bc6270220
Cartesian coordinates of the simulation box of the 2.5nm pore with 2 catalyst molecules in .gro format. |
Unknown - 6.7 MB -
MD5: be83eb8b4ef035382cba8bbddfeb7dc2
Cartesian coordinates of the simulation box of the 5nm pore in .gro format. |
Unknown - 6.6 MB -
MD5: eb01a1983b256e248d19d7b5168f212f
Cartesian coordinates of the simulation box of the 6nm pore in .gro format. |