SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"
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731 to 740 of 803 Results
summarize_psds.ipynb
Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Jupyter Notebook - 11.1 KB - MD5: 3fca0530f91272f59e0f3c436a0365b9
summary.dat
Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Fixed Field Text Data - 907.1 KB - MD5: bf6911d52cad6370199d20c163e589c7
Contains all pore size distributions from raspa simulations
void_surface.tab
Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Tabular Data - 2.7 KB - 7 Variables, 33 Observations - UNF:6:sAtsmOFkS+ewE4V0FDJydw==
Results simulation
Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'
Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'
Jan 16, 2022 - Institute of Thermodynamics and Thermal Process Engineering
Markthaler, Daniel; Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'", https://doi.org/10.18419/DARUS-2109, DaRUS, V1
Binding affinities of seven drug molecules (G1-G7) towards a common receptor (cucurbit[8]uril, CB8) were estimated from molecular dynamics (MD) simulations in the scope of the recent SAMPL8 CB8 "Drugs of Abuse" challenge using the GROMACS MD package. To compare with experimental data, a scheme for correcting the raw simulation estimates was propose...
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
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
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
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