Interaction of Water with the Vitreous Silica Surface. An Atomic Level Description

1990 ◽  
Author(s):  
Stephen H. Garofalini
Keyword(s):  
Silica Surface ◽  
Vitreous Silica ◽  
Atomic Level

Bridging oxygen as a site for proton adsorption on the vitreous silica surface

2009 ◽  
Vol 131 (7) ◽  
pp. 074703 ◽  
Author(s):  
Glenn K. Lockwood ◽  
Stephen H. Garofalini
Keyword(s):  
Silica Surface ◽  
Vitreous Silica ◽  
Proton Adsorption ◽  
A Site

On the computer simulation of a hydrophobic vitreous silica surface

1999 ◽  
Vol 111 (21) ◽  
pp. 9803-9812 ◽  
Author(s):  
V. A. Bakaev ◽  
W. A. Steele
Keyword(s):  
Computer Simulation ◽  
Silica Surface ◽  
Vitreous Silica

scholarly journals Simulating Peptide Monolayer Formation: GnRH-I on Silica

2021 ◽  
Vol 22 (11) ◽  
pp. 5523
Author(s):  
Neret Pujol-Navarro ◽  
Karina Kubiak-Ossowska ◽  
Valerie Ferro ◽  
Paul Mulheran
Keyword(s):  
Molecular Dynamics ◽  
Immune System ◽  
Silica Nanoparticles ◽  
Silica Surface ◽  
Md Simulations ◽  
Atomic Level ◽  
Natural Manner ◽  
Releasing Hormone ◽  
Monolayer Formation ◽  
Gonadotrophin Releasing Hormone

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

Sign in / Sign up

Export Citation Format

Share Document