Practical guide to checking AlphaFold-predicted protein models using pLDDT, PAE, geometry validation tools, structural comparisons, and functional tests.
Jun 19, 2023
A 3D-QSAR model maps aligned molecular fields onto potency. The statistics say whether it predicts. The contours say where a chemist might change the molecule. Both depend on the alignment.
Apr 2, 2023
Practical ranges for protein–ligand MD, from 50 ns pose checks to microsecond-scale events, and the traces that tell you whether the run has settled.
Nov 24, 2022