Towards a Multi-Scale Model of Cartilage: Coarse-Graining Glycosaminoglycans

نویسنده

  • Mark Bathe
چکیده

Background: Articular cartilage is an avascular tissue that serves to reduce the frictional load between contacting bones in load bearing joints. The tissue consists of a sparse population of chondrocytes (≈ 2% by volume) embedded in an extracellular matrix (ECM). Aggrecan and type-II-collagen are the two primary macromolecules constituting the ECM and play distinct yet complementary biomechanical roles: The swelling pressure induced by the highly charged comb polymer aggrecan is balanced by tensile stresses in the interconnected, fibrillar scaffold formed by collagen [2]. Prior to the onset of osteoarthritis, an incurable and debilitating joint disease that affects more than 30 million Americans, aggrecan undergoes distinct changes in its molecular composition. Primary alterations include changes in the molecular weight and sulfation pattern of the anionic glycosaminoglycans that decorate its protein backbone [4]. Concurrently, the macroscopic biomechanical properties of cartilage are modified, manifested by changes in matrix permeability, viscosity, and elastic moduli [3].

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Computational Biomechanics of Aggrecan in Cartilage: Connecting Molecular Composition with Macroscopic Mechanical Properties

INTRODUCTION Adult articular cartilage is an avascular tissue that serves to reduce the frictional load between contacting bones in load bearing joints. The tissue consists of a sparse population of chondrocytes (~ 2% by volume) embedded in an extracellular matrix (ECM). Aggrecan and type-II-collagen are the two primary load bearing macromolecules within the ECM and play distinct yet complement...

متن کامل

A coarse-grained molecular model for glycosaminoglycans: application to chondroitin, chondroitin sulfate, and hyaluronic acid.

A coarse-grained molecular model is presented for the study of the equilibrium conformation and titration behavior of chondroitin (CH), chondroitin sulfate (CS), and hyaluronic acid (HA)-glycosaminoglycans (GAGs) that play a central role in determining the structure and biomechanical properties of the extracellular matrix of articular cartilage. Systematic coarse-graining from an all-atom descr...

متن کامل

Systematic and Simulation-Free Coarse Graining of Multi-Component Polymeric Systems: Structure-based Coarse Graining of Binary Polymer Blends

We proposed a systematic and simulation-free strategy for the structure-based coarse graining of multi-component polymeric systems using the polymer reference interaction site model theory, and as an example applied it to a simple model system of binary polymer blends. Our structure-based coarse graining ensures that the original and coarse-grained (CG) systems have the same intraand intermolec...

متن کامل

Information-theoretic tools for parametrized coarse-graining of non-equilibrium extended systems

In this paper, we focus on the development of new methods suitable for efficient and reliable coarse-graining of non-equilibrium molecular systems. In this context, we propose error estimation and controlled-fidelity model reduction methods based on Path-Space Information Theory, combined with statistical parametric estimation of rates for non-equilibrium stationary processes. The approach we p...

متن کامل

Cross-Graining: Efficient Multi-Scale Simulation via Markov State Models

Accurate and efficient methods to simulate biomolecular systems at multiple levels of detail simultaneously are an ongoing challenge for the simulation community. Here we present a new method for multi-scale simulation where a complex system can be partitioned into two loosely-coupled sub-systems, one coarse-grained and one atomistic. If the coupling between the coarse-grained and atomistic sys...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2002