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5,421 to 5,430 of 5,569 Results
roadmap.txt
Jan 24, 2022 - PyPlant: A Python Framework for Cached Function Pipelines
Plain Text - 1.0 KB - MD5: 1dc3ea7fc1c6f628a52ee0bf4be0657a
setup.cfg
Jan 24, 2022 - PyPlant: A Python Framework for Cached Function Pipelines
Unknown - 40 B - MD5: 298df73b5a1c392b5b17c4ce26904215
setup.py
Jan 24, 2022 - PyPlant: A Python Framework for Cached Function Pipelines
Python Source Code - 819 B - MD5: 5b46b4264acfc62e9d3abb47b254f8c5
specs.py
Jan 24, 2022 - PyPlant: A Python Framework for Cached Function Pipelines
Python Source Code - 5.9 KB - MD5: be360cc7a260a6c7f0554dc06cb24042
test_utils.py
Jan 24, 2022 - PyPlant: A Python Framework for Cached Function Pipelines
Python Source Code - 1.7 KB - MD5: 944da57768e7387b31125606182181e6
.travis.yml
Jan 24, 2022 - PyPlant: A Python Framework for Cached Function Pipelines
Unknown - 296 B - MD5: 2c64f372c34df4ba2fdd842e7e585df5
utils.py
Jan 24, 2022 - PyPlant: A Python Framework for Cached Function Pipelines
Python Source Code - 1.8 KB - MD5: f2146b1319a4f136413b4673f57805e1
utils_test.py
Jan 24, 2022 - PyPlant: A Python Framework for Cached Function Pipelines
Python Source Code - 1.6 KB - MD5: a7637c3ef2cde69ee73f9ad2d3dda91a
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.
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