title: Simple model of sickle hemogloblin.
abstract: A microscopic model is proposed for the interactions between sickle hemoglobin molecules based on information from the protein data bank. A solution of this model, however, requires accurate estimates of the interaction parameters which are currently unavailable. Therefore, as a first step toward a molecular understanding of the nucleation mechanisms in sickle hemoglobin, a Monte Carlo simulation of a simplified two patch model is carried out. A gradual transition from monomers to one dimensional chains is observed as one varies the density of molecules at fixed temperature, somewhat similar to the transition from monomers to polymer fibers in sickle hemoglobin molecules in solution. An observed competition between chain formation and crystallization for the model is also discussed. The results of the simulation of the equation of state are shown to be in excellent agreement with a theory for a model of globular proteins, for the case of two interacting sites.
authors.affiliation: Department of Physics, Lehigh University, Bethlehem, PA 18015, USA. andrey@lehigh.edu
authors.forename: Andrey
authors.initials: A
authors.lastname: Shiryayev
authors.forename: Xiaofei
authors.initials: X
authors.lastname: Li
authors.forename: J D
authors.initials: JD
authors.lastname: Gunton
mesh_terms: D000465:Algorithms; D016880:Anisotropy; D001665:Binding Sites; D001703:Biophysics / Q000379:methods; D002627:Chemistry, Physical / Q000379:methods; D003198:Computer Simulation; D006451:Hemoglobin, Sickle / Q000737:chemistry*; D006801:Humans; D008958:Models, Molecular; D008962:Models, Theoretical; D009010:Monte Carlo Method; D011108:Polymers / Q000737:chemistry; D011312:Pressure; D013816:Thermodynamics
chemical_list: D006451:Hemoglobin, Sickle; D011108:Polymers