381 to 390 of 578 Results
Unknown - 105.2 KB -
MD5: 08e80ddedfba76a1e0aa48c606c76ad8
Topology file of a gamma-CD molecule with a Trofymchuk surface linker in .top format. |
application/vnd.shana.informed.formtemplate - 1.6 KB -
MD5: b761c8afe21af2f07235ff893ccdf671
Topology file of all used grid molecules of the pore system in .itp format. |
MPEG-4 Video - 1.0 GB -
MD5: 82910b4c8dcbbf5c34ee5734582059ee
MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Huq linker with 30 p-nitrophenol molecules in water. Hereby one video second corresponds to 7.5 ns. |
Unknown - 2.0 KB -
MD5: 5a1fd4cfca51def1f7aa6c3d6f99af51
Simulation parameter file of the energy-minimization step of the biased free energy simulation in .mdp format. |
Unknown - 988 B -
MD5: a1368b8478281f24c6626e425164d46d
Simulation parameter file of the energy-minimization step of the pore simulation in .mdp format. |
Unknown - 848 B -
MD5: 55145d59b6e51dc9fabcbfdf0f76a5e4
Simulation parameter file of the energy-minimization step of the unbiased free energy simulation in .mdp format. |
Unknown - 779 B -
MD5: 47c5b6d5d53c9a8a87e2dab9c41ea9fa
Cartesian coordinates of a single p-nitrophenol molecule in .gro format. |
Unknown - 9.1 KB -
MD5: 48ffb6a0a4c1781278a4a7e1b181f325
Topology file of a p-nitrophenol molecule in .top format. |
Unknown - 3.0 KB -
MD5: 5ad6fde952d089679061163ef799f63b
Simulation parameter file of the NpT equilibration step of the biased free energy simulation in .mdp format. |
Unknown - 1.5 KB -
MD5: 28a8d806cac89bb969cbfcc013a53bcf
Simulation parameter file of the NpT equilibration step of the unbiased free energy simulation in .mdp format. |