Work

Dataset for MD and MM/GBSA-Based Evalulation of Ternary Complexes Induced by Proteolysis Targeting Chimeras (PROTACs) for Targeted Protein Degradation

Year: 2020

Type: dataset

Abstract: This is the dataset for all input files, output files/results, and submit script or its templates for running the MD and MMGBSA calculations in the paper. Four compressed archives represent the 4 systems we ran our simulations on. The general workflow for all systems follow the sequence of, after starting pose generated by protein docking, the starting frame for MD and its parameter file is generated in the Tleap folder; the MD trajectories are found in the PMEMD folders; and the energy calculations are found in the MMGBSA folders.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.4162103

Authors: Liao, Junzhuo, Nie, Xueqing, Ericksen, Spencer S., Tang, Weiping

Institution: University of Wisconsin–Madison

Language: English

Topic: Protein Degradation and Inhibitors

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: green

OpenAlex ID: W4393898510

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