Simulating Peptide Monolayer Formation: GnRH-I on Silica

Molecular dynamics (MD) simulations can provide a detailed view of molecule behaviour at an atomic level, which be useful when attempting to interpret experiments or design new systems. The decapeptide gonadotrophin-releasing hormone I (GnRH-I) is known control fertility in mammals for both sexes. It was previously shown that inoculation with silica nanoparticles (SiNPs) coated GnRH-I makes effective anti-fertility vaccine due how the peptide adsorbs nanoparticle and presented immune system. In this paper, we develop employ protocol simulate development adlayer by allowing peptides diffuse adsorb staged series trajectories. start simulation immobile state solution above model surface, are then released sequentially. This facile approach allows natural manner appears quite versatile. We find tends sparse, electrostatics dominating interactions. collapsed surface seemingly free interact additional solutes, supporting interpretations GNRH-I/SiNP