Bulletin of the American Physical Society
85th Annual Meeting of the APS Southeastern Section
Volume 63, Number 19
Thursday–Saturday, November 8–10, 2018; Holiday Inn at World’s Fair Park, Knoxville, Tennessee
Session D05: Poster Session (6:00pm-7:30pm)
6:00 PM,
Thursday, November 8, 2018
Holiday Inn Knoxville Downtown
Room: Atrium
Abstract ID: BAPS.2018.SES.D05.25
Abstract: D05.00025 : Molecular Dynamics Simulation of the Extracellular Matrix
Presenter:
Bailey L Canter
(University of North Carolina at Chapel Hill)
Authors:
Bailey L Canter
(University of North Carolina at Chapel Hill)
Britta Gorman
(University of North Carolina at Chapel Hill, University of North Carolina at Chapel Hill)
Laurie E McNeil
(University of North Carolina at Chapel Hill)
During metastasis, a cancer cell invades the extracellular matrix (ECM) by secreting an enzyme that cleaves collagen molecules. A better understanding at the molecular level of the elastic behavior of the ECM will provide significant insight into the mechanisms involved in cell migration, cell adhesion and during cell communication. We model the ECM in a molecular dynamics simulation using LAMMPS, Large-scale Atomic/Molecular Massively Parallel Simulator. Since collagen is the most abundant protein in the ECM, we create an environment containing collagen and water molecules at a density equivalent to the composition of the MatrigelTM ECM samples used in our experiments. We deform the simulation box to calculate the stress tensor and elastic constants of the system. We mimic the enzymatic effect on the ECM by cleaving a peptide bond in the collagen molecules and recalculating the elastic constant. The results are compared to the experimental results which show the elastic constant decreases as more collagen molecules are scissioned by the enzyme. The findings will provide molecular-level insight to interpret measurements made at the cellular level.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.SES.D05.25
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