Portal de Periódicos da CAPES

Quantitative Characterization of Binding Pockets and Binding Complementarity by Means of Zernike Descriptors

2020; American Chemical Society; Volume: 60; Issue: 3 Linguagem: Inglês

10.1021/acs.jcim.9b01066

1549-960X

Lorenzo Di Rienzo, Edoardo Milanetti, Josephine Alba, Marco D’Abramo,

Molecular spectroscopy and chirality

In 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.