1 to 10 of 78 Results
Mar 20, 2020 - Molecular Simulation
Kraus, Hamzeh; Rybka, Julia, 2019, "Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'", https://doi.org/10.18419/darus-477, DaRUS, V2
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for two simulations - an unmodified pore with a silanol surface and a modified pore with an unpolar DMDMS surface... |
Mar 20, 2020 -
Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 3.4 KB -
MD5: 57041007e0631df1bfa5f4935a999f4f
Cartesian coordinates of a catalyst surface molecule in .gro format |
Mar 20, 2020 -
Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 785 B -
MD5: e7eac5fc8e31ace25e99d31aa32d81d9
Cartesian coordinates of a DMDMS surface molecule in .gro format |
Mar 20, 2020 -
Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 740 B -
MD5: 69eab5056e8b27de7dbecb218b6d2166
Cartesian coordinates of a TMS surface molecule in .gro format |
Unknown - 605 B -
MD5: 11bf526b4dbbd517250a07cf252851fb
Cartesian coordinates of a single benzene molecule in .gro format |
application/vnd.shana.informed.formtemplate - 5.1 KB -
MD5: ace849e74d2259fa049abcdae648d92e
Topology file of a benzene molecule in .itp format |
Unknown - 4.3 MB -
MD5: 25d4b0dd3d200ef34015872fd90eda43
Cartesian coordinates of the simulation box of the modified pore in .gro format |
Unknown - 4.1 MB -
MD5: a00ce977879ba4ac47e81656a0d06ebc
Cartesian coordinates of the simulation box of the unmodified pore in .gro format |
application/vnd.shana.informed.formtemplate - 32.5 KB -
MD5: 32fcb79328e9e8da682137b528ca0dd7
Topology file of a geminal catalyst surface molecule in .itp format |
application/vnd.shana.informed.formtemplate - 31.9 KB -
MD5: 2ec1eabad2573201009e8f3464c1132d
Topology file of a catalyst surface molecule in .itp format |