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 is a topic of intense research interest. A
solvent-free coarse-grain molecular dynamics (CGMD) model is developed to represent a
single hemoglobin fiber as four tightly bonded chains. A finitely extensible nonlinear elastic
(FENE) potential, a bending potential, a torsional potential, a truncated Lennard-Jones …

As sickle hemoglobin fibers (HbS) play a very important role in causing sickle cell disease,
the material properties and thermal behavior of HbS during the polymerization process have
been widely studied for an extended period of time. Bending rigidities and persistence
lengths of a group of HbS fibers with different thickness were measured by differential
interference contrast (DIC) microscopy in [1]. The measured persistence length of a single
HbS fiber was 0.24 𝑚𝑚 and the associated bending rigidity was 8.3× 10− 25 𝑁𝑚2. The twist …