Predicting Permeation of Compounds across the Outer Membrane of P. aeruginosa Using Molecular Descriptors: Advantages and Limitations
P. D. Manrique, I. Leus, C. A. Lopez, J. Mehla, G. Malloci, S. Gervasoni, A. Vargiu, R. Kinthada, L. Herndon, N. Hengartner, J. K. Walker, V. Rybenkov, P. Ruggerone, H. Zgurskaya, S. Gnanakaran
This study identifies molecular descriptors predictive of compound permeation across P. aeruginosa outer membrane using physicochemical, docking, and MD simulation data.
bioRxiv · Sep 2, 2023 · PreprintBiophysics