Roles of electrostatics and conformation in protein-crystal interactions.

Autor: Paul V Azzopardi, Jason O'Young, Gilles Lajoie, Mikko Karttunen, Harvey A Goldberg, Graeme K Hunter
Jazyk: angličtina
Rok vydání: 2010
Předmět:
Zdroj: PLoS ONE, Vol 5, Iss 2, p e9330 (2010)
Druh dokumentu: article
ISSN: 1932-6203
DOI: 10.1371/journal.pone.0009330
Popis: In vitro studies have shown that the phosphoprotein osteopontin (OPN) inhibits the nucleation and growth of hydroxyapatite (HA) and other biominerals. In vivo, OPN is believed to prevent the calcification of soft tissues. However, the nature of the interaction between OPN and HA is not understood. In the computational part of the present study, we used molecular dynamics simulations to predict the adsorption of 19 peptides, each 16 amino acids long and collectively covering the entire sequence of OPN, to the {100} face of HA. This analysis showed that there is an inverse relationship between predicted strength of adsorption and peptide isoelectric point (P
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