1 to 10 of 194 Results
Nov 25, 2021 -
Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
Gzip Archive - 291.5 MB -
MD5: 8d02b26f3e61997c947c6fecbae2a403
Contains simulation data (in-/output, scripts) from alchemical double decoupling |
Nov 25, 2021 -
Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
Gzip Archive - 3.4 MB -
MD5: c700659d5c6c890fdac4b1d9dff636ce
Contains simulation data (in-/output, scripts) from Umbrella Sampling |
Unknown - 605 B -
MD5: 851e0bdfa1d9b8962f766fd552f8fb52
Cartesian coordinates of a single benzene molecule in .gro format. |
application/vnd.shana.informed.formtemplate - 6.3 KB -
MD5: c2286257447efbb1be7eb32372378a14
Topology file of a benzene molecule in .itp format. |
Unknown - 7.6 MB -
MD5: 5716ace561ff54315d17ae91cfbbd212
Cartesian coordinates of the simulation box of the 2.5nm pore with 1 catalyst molecule in .gro format. |
Unknown - 7.6 MB -
MD5: 7ea0e7382a11bc777baf035bc6270220
Cartesian coordinates of the simulation box of the 2.5nm pore with 2 catalyst molecules in .gro format. |
Unknown - 6.7 MB -
MD5: be83eb8b4ef035382cba8bbddfeb7dc2
Cartesian coordinates of the simulation box of the 5nm pore in .gro format. |
Unknown - 6.6 MB -
MD5: eb01a1983b256e248d19d7b5168f212f
Cartesian coordinates of the simulation box of the 6nm pore in .gro format. |
Adobe PDF - 43.0 KB -
MD5: 85088e5186c8f482986b48b6b61765f5
Radial number density profiles of the carbonyl oxygen (red) and vinylic
carbon (blue) in the substrate (solid lines) and product (dashed lines) as well as of
ethene (yellow) in the 2.5 nm pores obtained from a 0.85 μs simulation in a model pore
containing one catalyst in the cent... |
Adobe PDF - 27.3 KB -
MD5: 393207ad125247e84c50ff8343835bfe
Radial dependence of the axial self-diffusion coefficient of substrate (red)
and product molecules (green) in the 5 nm pore (solid lines) and the 6 nm pore (dashed
lines). The radial distance r from the pore center (where r = 0) is normalized by the
effective pore radius, represe... |