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Supporting material of "A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints" - MaRDI portal

Supporting material of "A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints"

From MaRDI portal
Dataset:6719522



DOI10.5281/zenodo.8081774Zenodo8081774MaRDI QIDQ6719522

Dataset published at Zenodo repository.

Piero Procacci, Maurice Karrenbrock, Francesco Luigi Gervasio

Publication date: 27 February 2023

Copyright license: Creative Commons Attribution 4.0 International



Description

Supporting material of the paper A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints. The directory is fully documented with README files. Differences of V2.0 with V1.0: Due to a software bug we had to re-parametrize the ligands whose torsions were parametized with ANI-2.X (ligand 6 and 7). During the peer reviewing process we also parametrized with ANI-2.X and docked ligand 8.






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