Molecular dynamics simulation of crystal-induced membranolysis

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

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


Calcium pyrophosphate dihydrate (CPPD) crystals occur frequently in noninflammatory osteoarthritic joints; however, they can be phlogistic and membranolytic, causing acute pseudogout attack. So far, the molecular mechanism of crystal-induced membranolysis is still unclear. In this study, using the method of Chemistry a Harvard Macromolecular Mechanics (CHARMM) molecular dynamics, we show that the interactions between the surface of CPPD crystal and the extracellular layer of the hydrated dimyristoyl phosphatidylcholine (DMPC) phospholipid bilayer may lead to decoupling of the external layer from the intracellular side of the membrane. As a result, a local thinning of the layer on the intracellular side of the membrane occurs, which favors water penetration, leading to membranolysis.

Original languageEnglish (US)
Pages (from-to)12346-12351
Number of pages6
JournalJournal of Physical Chemistry B
Issue number44
StatePublished - Nov 6 2003

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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