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11 to 20 of 78 Results
dmdmsg.itp
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
application/vnd.shana.informed.formtemplate - 6.5 KB - MD5: 259dd2d1b215780e51ae06b4aee030ba
Topology file of a geminal DMDMS surface molecule in .itp format
dmdms.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: cd0555ed21d0a75c81a0bea327e3adfc
Topology file of a DMDMS surface molecule in .itp 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
eductl.itp
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
application/vnd.shana.informed.formtemplate - 36.4 KB - MD5: a0ccee16b65501b36b13f7dbdd6619a3
Topology file of a Substrate molecule in .itp format
grid_modified.itp
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
application/vnd.shana.informed.formtemplate - 3.9 KB - MD5: 5a95ecc1bdaeda880a3a68da4d6e04a8
Topology file of all used grid-molecules of the modified pore in .itp format
grid_unmodified.itp
Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
application/vnd.shana.informed.formtemplate - 3.9 KB - MD5: f76401a95258ba624911dd3d7a8cdc9e
Topology file of all used grid-molecules of the unmodified pore in .itp 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
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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