Molecular dynamics simulation studies of the effect of phosphocitrate on crystal-induced membranolysis

Pranav Dalal, Kimberly Zanotti, Andrzej Wierzbicki, Jeffry D. Madura, Herman S. Cheung

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

In this study, following our earlier work on calcium pyrophosphate dihydrate (CPPD) crystal-induced membranolysis, we demonstrate, using the CHARMM method of molecular dynamics simulation, the protective role of phosphocitrate (PC) against solvated dimyristoyl phosphatidylcholine phospholipid bilayer disintegration on contact with the CPPD crystal. Our molecular dynamics simulations studies show that coverage of the CPPD crystal with a layer of phosphocitrate molecules results in the conservation of phospholipid bilayer integrity. We show that the rupture of the lipid bilayer in presence of CPPD and the protective effect of PC are primarily due to electrostatic interactions. The protective role of PC, which may also play an important and potentially therapeutic function against crystal-induced membranolysis is also discussed.

Original languageEnglish (US)
Pages (from-to)2251-2257
Number of pages7
JournalBiophysical journal
Volume89
Issue number4
DOIs
StatePublished - Oct 2005

ASJC Scopus subject areas

  • Biophysics

Fingerprint Dive into the research topics of 'Molecular dynamics simulation studies of the effect of phosphocitrate on crystal-induced membranolysis'. Together they form a unique fingerprint.

Cite this