Situating the Phosphonated Calixarene–Cytochrome C Association by Molecular Dynamics Simulations.
Alessio Bartocci,
Elise Dumont
Abstract:Protein-calixarenes binding plays an increasing, central role in many applications, spanning from molecular recognition to drug delivery strategies and protein inhibition. These ligands obey a specific bio-supramolecular chemistry, which can be revealed by computational ap- proaches such as molecular dynamics simulations. In this paper, we rely on all-atom, explicit- solvent molecular dynamics simulations to capture the electrostatically-driven association of a phosphonated calix-[4]-arene with cytochome-C, wh… Show more
“…Binding site search onto the protein surfaces follows a computational protocol recently exploited. [42][43][44]50 Ubiquitin monomer structure with 76 residues was taken from an unpublished, high-resolution PDB provided by Dr E. Girard IBS, Grenoble. Protonation states of ubiquitin residues were assigned using the H++ server 48 at pH 6.5.…”
The supramolecular interaction between lanthanide complexes and proteins is at the heart of numerous chemical and biological studies. Some of these complexes have demonstrated remarkable interaction properties with proteins or...
“…Binding site search onto the protein surfaces follows a computational protocol recently exploited. [42][43][44]50 Ubiquitin monomer structure with 76 residues was taken from an unpublished, high-resolution PDB provided by Dr E. Girard IBS, Grenoble. Protonation states of ubiquitin residues were assigned using the H++ server 48 at pH 6.5.…”
The supramolecular interaction between lanthanide complexes and proteins is at the heart of numerous chemical and biological studies. Some of these complexes have demonstrated remarkable interaction properties with proteins or...
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