Exploring the Binding Pathway of Novel Nonpeptidomimetic Plasmepsin V Inhibitors

Raitis Bobrovs, Laura Drunka, Iveta Kaņepe, Aigars Jirgensons, Amedeo Caflisch, Matteo Salvalaglio, Kristaps Jaudzems

Open flap plm V structure preparation 1 1.2 High-Throughput Virtual Screening (HTVS) 2 1.3 Molecular dynamics (MD) simulations 2 1.4 Collective variables (CVs) 2 1.5 Metadynamics (metaD) 3 1.6 Sketch-map 3 1.7 Protein expression and purification 4 1.8 Enzymatic assay 5

Pieteikuma datums
06.10.2023.
Atslēgas vārdi
Drug discovery,Free energy,Inhibitors,Ligands,Screening assays
Hipersaite
https://pubs.acs.org/doi/10.1021/acs.jcim.3c00826?goto=supporting-info