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1 to 10 of 27 Results
topol_unmodified.top
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 465 B - MD5: 69c9a9ee3af0e5d460462349cdc5da15
Main topology file of the simulation box of the unmodified pore in .top format
topol_modified.top
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 523 B - MD5: 21e8544cdb699e2b48effdff971a819c
Main topology file of the simulation box of the modified pore in .top format
Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Mar 20, 2020
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...
silylg.itp
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
application/vnd.shana.informed.formtemplate - 6.4 KB - MD5: da014dfbbad7ac4cbe264bd92651c20f
Topology file of a geminal TMS surface molecule in .itp format
silyl.itp
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
application/vnd.shana.informed.formtemplate - 5.9 KB - MD5: a6a0969c4ea2b990afceb97e6031fe20
Topology file of a TMS surface molecule in .itp format
silyl.gro
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
run.mdp
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 1.8 KB - MD5: 74ddd4b640613458c341b30275af14a1
Simulation parameter file of the production step in .mdp format
productmmc.itp
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
application/vnd.shana.informed.formtemplate - 35.0 KB - MD5: 4f6b11f2750f73645685ba4ed0cfbf4b
Topology file of a Product molecule in .itp format
productmmc.gro
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 3.3 KB - MD5: 18a33a934ad3e5dfecf098bf5c8f2dbf
Cartesian coordinates of a single product molecule in .gro format
nvt.mdp
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 1.8 KB - MD5: bc54a46eeba897030515cb52d6fcb973
Simulation parameter file of the equilibration step in .mdp format
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