Dataverse concerning Molecular simulation studies.
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581 to 585 of 585 Results
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
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
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
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
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