ci9b01066_si_001.pdf (1.13 MB)
Quantitative Characterization of Binding Pockets and Binding Complementarity by Means of Zernike Descriptors
journal contribution
posted on 2020-02-24, 22:03 authored by Lorenzo Di Rienzo, Edoardo Milanetti, Josephine Alba, Marco D’AbramoIn this work, we
describe the application of the Zernike formalism
to quantitatively characterize the binding pockets of two sets of
biologically relevant systems. Such an approach, when applied to molecular
dynamics trajectories, is able to pinpoint the subtle differences
between very similar molecular regions and their impact on the local
propensity to ligand binding, allowing us to quantify such differences.
The statistical robustness of our procedure suggests that it is very
suitable to describe protein binding sites and protein–ligand
interactions within a rigorous and well-defined framework.