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Jun 11, 2024 - Molecular Simulation
Hansen, Niels; Markthaler, Daniel, 2024, "Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis", https://doi.org/10.18419/darus-4135, DaRUS, V1
This data set 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 dou... |
Gzip Archive - 544.8 MB -
MD5: 23ce24f6e0dffec44024721b86a5aec6
contains GROMACS topologies, coordinate files, software, and a prototypical double decoupling workflow for the ambroxide-beta cyclodextrin complex |
May 23, 2024
Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim, 2024, "Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols", https://doi.org/10.18419/darus-3824, DaRUS, V1
Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for 1,2-ethanediol and 1,3-propanediol. The dataset includes input files and results for the OCCO and OCCC torsi... |
May 23, 2024 -
Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
ZIP Archive - 72.1 MB -
MD5: f9f55e14df08153293cd822fc2cf1bdf
DFT results and inputs for OCCO scan. |
May 23, 2024 -
Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
ZIP Archive - 48.8 MB -
MD5: 0af7c10bf808689b75eaf7b699de7671
DFT results and inputs for OCCC scan. |
May 23, 2024 -
Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
MS Excel Spreadsheet - 9.8 KB -
MD5: dcda244a6f352fecbf6fb93e965d5ad8
Transport properties for Ethanediol |
May 23, 2024 -
Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
JSON - 32.0 KB -
MD5: 5a6c04db3334d9f6e1bceb098623f7ea
VLE results for butanediol from the post-processing of the MC simulation. |
May 23, 2024 -
Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
JSON - 74.8 KB -
MD5: 816b40353d869bb91d25d2c2a0f76006
VLE results for ethanediol from the post-processing of the MC simulation. |
May 23, 2024 -
Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
JSON - 47.6 KB -
MD5: f5c50b227c222ba11c208e15944716df
VLE results for pentanediol from the post-processing of the MC simulation. |
May 23, 2024 -
Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
JSON - 55.1 KB -
MD5: c0a69574f2abbd26308171f72c231b95
VLE results for propanediol from the post-processing of the MC simulation. |