Protein Ligand Binding Assay
Posted on 2020-04-30 - 06:19
MD simulations of a protein ligand binding assay, provided by Acellera.
These simulations are used in
https://software.acellera.com/docs/latest/htmd/tutorials/ligand-binding-analysis.html
Doerr,
S.; Harvey, M. J.; Noé, F.; De Fabritiis, G. HTMD: High-Throughput
Molecular Dynamics for Molecular Discovery. J. Chem. Theory Comput.
2016, 12, 1845–1852
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De Fabritiis, Gianni (2020). Protein Ligand Binding Assay. figshare. Collection. https://doi.org/10.6084/m9.figshare.c.4958759.v1
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