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1 to 10 of 15 Results
catabm.gro
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
dmdms.gro
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
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
benzene.gro
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 605 B - MD5: 11bf526b4dbbd517250a07cf252851fb
Cartesian coordinates of a single benzene molecule in .gro format
box_modified.gro
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 4.3 MB - MD5: 25d4b0dd3d200ef34015872fd90eda43
Cartesian coordinates of the simulation box of the modified pore in .gro format
box_unmodified.gro
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 4.1 MB - MD5: a00ce977879ba4ac47e81656a0d06ebc
Cartesian coordinates of the simulation box of the unmodified pore in .gro format
eductl.gro
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 3.5 KB - MD5: 9354231ac2c4761b2d41aa620aafcbbd
Cartesian coordinates of a single substrate molecule in .gro format
index_modified.ndx
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 2.3 MB - MD5: eeb23825fa2b6232131b12fd57c61f8a
Index file of the simulation box of the modified pore in .ndx format
index_unmodified.ndx
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 2.2 MB - MD5: bbbb0ff29c5d2178a5b75e53d4a93ae7
Index file of the simulation box of the unmodified pore in .ndx format
min.mdp
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Unknown - 985 B - MD5: 48bde63734885a85c1f7cd7b15ce37e6
Simulation parameter file of the energy-minimization step in .mdp format
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