Dataverse concerning Molecular simulation studies.
Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

Advanced Search

361 to 370 of 587 Results
acd_huq.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 83.3 KB - MD5: 74ece66c09efd1e96048b9fe90373972
Topology file of an alpha-CD molecule with a Huq surface linker in .top format.
acd.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 74.0 KB - MD5: b2ae75381ae442a6a8032c93730e6569
Topology file of an alpha-CD molecule in .top format.
acd_trofy.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 6.2 KB - MD5: bad18206814e495c2f087849dfc77aee
Cartesian coordinates of an alpha-CD molecule with a Trofymchuk surface linker in .gro format.
acd_trofy.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 80.9 KB - MD5: 80c90abf0cc9593a9fc0a91c225c697b
Topology file of an alpha-CD molecule with a Trofymchuk surface linker in .top format.
bcd_1_ben_1_plumed.dat
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Fixed Field Text Data - 1.3 KB - MD5: b771f01053e499ba873cda9f424bdc0c
Plumed data file of the simulation box with 1 beta-CD molecule and 1 benzene molecule with 1000 water molecules in plumed format.
bcd_1_ben_1.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 1.1 KB - MD5: 8cafe98390c27d58afdb67558cc872b8
Main topology file of the free energy simulation with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules in .top format.
bcd_1_pnp_1_plumed.dat
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Fixed Field Text Data - 1.4 KB - MD5: 9e0b9121457a7b707be73a030e4e8b4c
Plumed data file of the simulation box with 1 beta-CD molecule and 1 p-nitrophenol molecule with 1000 water molecules in plumed format.
bcd_1_pnp_1.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 1.5 KB - MD5: 78d7c4a4f97de54704365155c4cb0bb5
Main topology file of the free energy simulation with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules in .top format.
bcd.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 6.5 KB - MD5: 148fba70c7358abb24d210d11a254c13
Cartesian coordinates of a beta-CD molecule in .gro format.
bcd_huq.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 7.4 KB - MD5: 19c8fe8159aa8d9fc5a32c6ab0b4d9b0
Cartesian coordinates of a beta-CD molecule with a Huq surface linker in .gro format.
Add Data

Log in to create a dataverse or add a dataset.

Log In
Share Dataverse

Share this dataverse on your favorite social media networks.

Link Dataverse
Reset Modifications

Are you sure you want to reset the selected metadata fields? If you do this, any customizations (hidden, required, optional) you have done will no longer appear.