Volume 9: Mechanics of Solids, Structures and Fluids 2010
DOI: 10.1115/imece2010-37980
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A Coarse-Grained Molecular Dynamics Model for Sickle Hemoglobin Fibers

Abstract: The intracellular polymerization of deoxy sickle cell hemoglobin (HbS) has been identified as the main cause of sickle cell disease. Therefore, the material properties and biomechanical behavior of polymerized HbS fibers have been a topic of intense research interest. A solvent-free coarse-grained molecular dynamics (CGMD) model has been developed and it represents a single hemoglobin fiber with four tightly bonded chains, each of which comprises soft particles. A harmonic spring potential, a bending potential… Show more

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