Published August 4, 2022
| Version v1
Dataset
Open
MD setup data for ansamer amanitin derivatives and precursors for atroposelective synthesis
Description
Setup files to reproduce the MD simulations for the amanitin derivatives 4a and 4b as well as the precursors 3b and 3c. The MD simulations were part of the study:
G. Yao, S. Kosol, M. T. Wenz, E. Irran, B. G. Keller, O. Trapp, R. D. Süssmuth, ChemRxiv 2022, DOI 10.26434/chemrxiv-2022-ll8lq.
For further instructions on the files, please refer to '0_README'.
Files
0_README.md
Files
(23.1 MB)
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Additional details
Related works
- Is referenced by
- Preprint: 10.26434/chemrxiv-2022-ll8lq (DOI)
- Is supplement to
- Dataset: 10.5281/zenodo.6974777 (DOI)