이온통로에서 음이온 투과성 연구

이온통로에서 음이온 투과성 연구

썸네일 Challenge 애게서 업로드 하였습니다. 17. 8. 8 오후 4:36
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Bicarbonate anion (HCO3-) takes the role of major buffer systems in our body by maintaining the pH at 7.4. Epithelial HCO3- secretion also hydrolyzes the mucus which protects body from noxious infections. It has been widely known that such infections are closely related to HCO3- permeability through membrane and, thus, increasing the HCO3- permeability is essential. To evaluate the HCO3- permeability through ion channels, the free energy changes relevant to ion pumping are calculated with the Integral Equation Formalism-PCM (IEF-PCM) theory. Molecular structures of various anions including HCO3- were optimized with the density functional theory at the level of B3LYP/6-311++G(d,p) in gas and solution phase. In addition, the anion permeability is significantly influenced by the relative size of the anion and pore. We introduce a shifted volume factor model that describes the pore size effect when the charged solutes transfer through ion channels. We found excellent agreement between experimental and calculated permeability when our novel model of the size effect was taken into account to.
경진대회: 계산화학 계산화학 » 3회 경진대회
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17. 8. 8 오후 4:36
상태: 승인됨
Bicarbonate anion (HCO3-) takes the role of major buffer systems in our body by maintaining the pH at 7.4. Epithelial HCO3- secretion also hydrolyzes the mucus which protects body from noxious infections. It has been widely known that such infections are closely related to HCO3- permeability through membrane and, thus, increasing the HCO3- permeability is essential. To evaluate the HCO3- permeability through ion channels, the free energy changes relevant to ion pumping are calculated with the Integral Equation Formalism-PCM (IEF-PCM) theory. Molecular structures of various anions including HCO3- were optimized with the density functional theory at the level of B3LYP/6-311++G(d,p) in gas and solution phase. In addition, the anion permeability is significantly influenced by the relative size of the anion and pore. We introduce a shifted volume factor model that describes the pore size effect when the charged solutes transfer through ion channels. We found excellent agreement between experimental and calculated permeability when our novel model of the size effect was taken into account to.
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