title: IR Spectra of Different O2-Content Hemoglobin from Computational Study: Promising Detector of Hemoglobin Variant in Medical Diagnosis.
abstract: IR spectra of heme and different O2-content hemoglobin were studied by the quantum computation method at the molecule level. IR spectra of heme and different O2-content hemoglobin were quantificationally characterized from 0 to 100 THz. The IR spectra of oxy-heme and de-oxy-heme are obviously different at the frequency regions of 9.08-9.48, 38.38-39.78, 50.46-50.82, and 89.04-91.00 THz. At 24.72 THz, there exists the absorption peak for oxy-heme, whereas there is not the absorption peak for de-oxy-heme. Whether the heme contains Fe-O-O bond or not has the great influence on its IR spectra and vibration intensities of functional groups in the mid-infrared area. The IR adsorption peak shape changes hardly for different O2-content hemoglobin. However, there exist three frequency regions corresponding to the large change of IR adsorption intensities for containing-O2hemoglobin in comparison with de-oxy-hemoglobin, which are 11.08-15.93, 44.70-50.22, and 88.00-96.68 THz regions, respectively. The most differential values with IR intensity of different O2-content hemoglobin all exceed 1.0 × 104L mol-1cm-1. With the increase of oxygen content, the absorption peak appears in the high-frequency region for the containing-O2hemoglobin in comparison with de-oxy-hemoglobin. The more the O2-content is, the greater the absorption peak is at the high-frequency region. The IR spectra of different O2-content hemoglobin are so obviously different in the mid-infrared region that it is very easy to distinguish the hemoglobin variant by means of IR spectra detector. IR spectra of hemoglobin from quantum computation can provide scientific basis and specific identification of hemoglobin variant resulting from different O2contents in medical diagnosis.
authors.affiliation: Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Phyics, China Academy of Engineering Physics, Mianyang, 621900, China.|Key Laboratory for palygorskite Science and Applied Technology of Jiangsu Province, Faculty of Chemical Engineering, Huaiyin Institute of Technology, Huaian, 223003, China.
authors.forename: Su-Qin
authors.initials: SQ
authors.lastname: Zhou
authors.affiliation: Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Phyics, China Academy of Engineering Physics, Mianyang, 621900, China.
authors.forename: Tu-Nan
authors.initials: TN
authors.lastname: Chen
authors.affiliation: Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Phyics, China Academy of Engineering Physics, Mianyang, 621900, China. cyfjkf@caep.cn.
authors.forename: Guang-Fu
authors.initials: GF
authors.lastname: Ji
authors.affiliation: Neurosurgery, The First Affiliated Hospital of Chengdu Medical College, Chengdu, 610500, China. wangenren123456@163.com.
authors.forename: En-Ren
authors.initials: ER
authors.lastname: Wang
mesh_terms: D019295:Computational Biology / Q000379:methods*; D006454:Hemoglobins / Q000378:metabolism*; D006801:Humans; D010100:Oxygen / Q000378:metabolism*; D013055:Spectrophotometry, Infrared / Q000379:methods*
chemical_list: D006454:Hemoglobins; D010100:Oxygen
keywords: Computational system biology; Different O2 contents; Hemoglobin; IR spectra; Quantum calculation