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

doi:10.1529/biophysj.104.058503

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

Biomedical Engineering

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	2251-2257
Number of pages	7
Journal	Biophysical journal
Volume	89
Issue number	4
DOIs	https://doi.org/10.1529/biophysj.104.058503
State	Published - Oct 2005

ASJC Scopus subject areas

Biophysics

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@article{092e9656b98143e3a3bada472405a8ab,

title = "Molecular dynamics simulation studies of the effect of phosphocitrate on crystal-induced membranolysis",

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.",

author = "Pranav Dalal and Kimberly Zanotti and Andrzej Wierzbicki and Madura, {Jeffry D.} and Cheung, {Herman S.}",

note = "Funding Information: We acknowledge Pittsburgh Supercomputing Center (grants MCA02N008P and MCB020003P) for its generous allowance of the supercomputer time. We also acknowledge the National Institutes of Health grant (AR38421-14) and Veterans Administration Merit Review for supporting this research.",

year = "2005",

month = oct,

doi = "10.1529/biophysj.104.058503",

language = "English (US)",

volume = "89",

pages = "2251--2257",

journal = "Biophysical Journal",

issn = "0006-3495",

publisher = "Biophysical Society",

number = "4",

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T1 - Molecular dynamics simulation studies of the effect of phosphocitrate on crystal-induced membranolysis

AU - Dalal, Pranav

AU - Zanotti, Kimberly

AU - Wierzbicki, Andrzej

AU - Madura, Jeffry D.

AU - Cheung, Herman S.

N1 - Funding Information: We acknowledge Pittsburgh Supercomputing Center (grants MCA02N008P and MCB020003P) for its generous allowance of the supercomputer time. We also acknowledge the National Institutes of Health grant (AR38421-14) and Veterans Administration Merit Review for supporting this research.

PY - 2005/10

Y1 - 2005/10

N2 - 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.

AB - 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.

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DO - 10.1529/biophysj.104.058503

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JO - Biophysical Journal

JF - Biophysical Journal

SN - 0006-3495

IS - 4

ER -

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

Abstract

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