Institute of Thermodynamics and Thermal Process Engineering

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8,931 to 8,940 of 9,299 Results

tip3p.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 1.0 KB - MD5: bcd18f5e8c122c9fd8400845e2165dce Topology file of a water molecule in .top format.
trofy_298_05_1mus_7.5ns-p-s.mp4 Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' MPEG-4 Video - 815.2 MB - MD5: 4b80bb531859c04f19f7be0960ae7ca5 MD Simulation trajectory of 1 mus simulated at 298 K of a Pore with 5 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.
trofy_298_11_1mus_7.5ns-p-s.mp4 Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' MPEG-4 Video - 992.4 MB - MD5: 0211c40a51430b7922047d5d9c7efec1 MD Simulation trajectory of 1 mus simulated at 298 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.
trofy_350_11_1mus_7.5ns-p-s.mp4 Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' MPEG-4 Video - 1.0 GB - MD5: 604a66237b46765bbbd1a8e73d4714ec MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.
CB7.gro Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 5.6 KB - MD5: 09821d8211a26494894920b1b5d544b5 Cartesian coordinates of the host molecule CB7 in .gro format.
CB7.top Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 81.9 KB - MD5: 9e220cac8149daef0465ee4e3f0399fb Topology file of the host molecule CB7 in .top format.
CB8.gro Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 6.4 KB - MD5: ecbaf94327d0ac6087a430301564c398 Cartesian coordinates of the host molecule CB8 in .gro format.
CB8.top Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 93.2 KB - MD5: 5b340db669d8cd2d04ccefa1fe064ba8 Topology file of the host molecule CB8 in .top format.
FreeEnergyProfiles_Chargescheme.pdf Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Adobe PDF - 21.3 KB - MD5: c2ee06a80c3f45654ca23c096a8bc632 Free energy profiles from US simulations for ligands G1 and GT1 based upon different charge schemes
FreeEnergyProfiles_SAMPL8.pdf Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Adobe PDF - 29.8 KB - MD5: b3e3071f2ebe7bd1c2fc7c95ecf96778 Plot of free energy profiles from US simulations for ligand set of SAMPL8 challenge complexed with CB8

tip3p.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 1.0 KB -

Topology file of a water molecule in .top format.

trofy_298_05_1mus_7.5ns-p-s.mp4

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

MPEG-4 Video - 815.2 MB -

MD Simulation trajectory of 1 mus simulated at 298 K of a Pore with 5 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.

trofy_298_11_1mus_7.5ns-p-s.mp4

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

MPEG-4 Video - 992.4 MB -

MD Simulation trajectory of 1 mus simulated at 298 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.

trofy_350_11_1mus_7.5ns-p-s.mp4

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

MPEG-4 Video - 1.0 GB -

MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.

CB7.gro

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 5.6 KB -

Cartesian coordinates of the host molecule CB7 in .gro format.

CB7.top

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 81.9 KB -

Topology file of the host molecule CB7 in .top format.

CB8.gro

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 6.4 KB -

Cartesian coordinates of the host molecule CB8 in .gro format.