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International Journal for Multiscale Computational Engineering

年間 6 号発行

ISSN 印刷: 1543-1649

ISSN オンライン: 1940-4352

The Impact Factor measures the average number of citations received in a particular year by papers published in the journal during the two preceding years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) IF: 1.4 To calculate the five year Impact Factor, citations are counted in 2017 to the previous five years and divided by the source items published in the previous five years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) 5-Year IF: 1.3 The Immediacy Index is the average number of times an article is cited in the year it is published. The journal Immediacy Index indicates how quickly articles in a journal are cited. Immediacy Index: 2.2 The Eigenfactor score, developed by Jevin West and Carl Bergstrom at the University of Washington, is a rating of the total importance of a scientific journal. Journals are rated according to the number of incoming citations, with citations from highly ranked journals weighted to make a larger contribution to the eigenfactor than those from poorly ranked journals. Eigenfactor: 0.00034 The Journal Citation Indicator (JCI) is a single measurement of the field-normalized citation impact of journals in the Web of Science Core Collection across disciplines. The key words here are that the metric is normalized and cross-disciplinary. JCI: 0.46 SJR: 0.333 SNIP: 0.606 CiteScore™:: 3.1 H-Index: 31

Indexed in

Molecular Modeling of Normal and Sickle Hemoglobins

巻 8, 発行 2, 2010, pp. 237-244
DOI: 10.1615/IntJMultCompEng.v8.i2.80
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要約

Sickle cell anemia is the first disease whose genetic cause was pinpointed at the DNA level. Sickle cell disease is caused by the switch of a single DNA base pair in the hemoglobin gene from A to T, which in turn changes an amino acid in the hemoglobin protein from glutamic acid to valine. Normal hemoglobin at this location is slightly hydrophilic and tends to form a protective layer of surrounding water molecules. Hemoglobin molecules, which are located in red blood cells and play a role in oxygen transport, assume a globular, or bead-like, shape. Their protective water coating tends to keep them separate from other hemoglobin molecules. In the mutated hemoglobin molecule, one normally hydrophilic spot becomes slightly hydrophobic and, in a deoxygenated state, tends to lose its protective layer of water molecules. The hemoglobin molecules consequently stick together and form a chain of hemoglobin beads. Moreover, such chains form bundles, eventually causing the red blood cell membrane, which is normally flexible and fluid, to become stiff and sticky. In the end, sickle cells tend to block capillary vessels and cause sickle cell anemia. In this paper, we present a molecular dynamics simulation of the mutated hemoglobin molecule interacting with another mutated hemoglobin molecule in aqueous environment. Singular value decomposition based principal component analysis is used for both spatial and temporal coarse grain models. Ultimately, we will use this red blood cell system (sickle or normal) to build a multi-scale and multi-physics modeling procedure ranging from molecular dynamics modeling of protein-protein interactions to immersed boundary/continuum methods for moving adhesive particles and soft fluid-solid continua.

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によって引用された
  1. Nantasenamat Chanin, Prachayasittikul Virapong, Bulow Leif, Fraternali Franca, Molecular Modeling of the Human Hemoglobin-Haptoglobin Complex Sheds Light on the Protective Mechanisms of Haptoglobin, PLoS ONE, 8, 4, 2013. Crossref

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