{"title":"阿尔茨海默病中淀粉样β-肽Aβ40和Aβ42的反应性位点:计算预测","authors":"J. Frau, D. Glossman-Mitnik","doi":"10.9734/bpi/cacs/v2/2424f","DOIUrl":null,"url":null,"abstract":"Alzheimer's disease is a progressive nervous system disorder linked to the presence of extracellular senile plaques. Extracellular senile plaques are mostly made up of 40-42 residues of amino acid-containing polypeptides known as \\(\\beta\\)-peptides. The Theory of Chemical Reactivity, MEDT (Molecular Electron Density Theory), and Conceptual DFT were used to find descriptors that allowed QM:MM calculations with the ONIOM methodology to predict the sites of reactivity of the Alzheimer amyloid \\(\\beta\\)-peptides A\\(\\beta\\)40 and A\\(\\beta\\)42.","PeriodicalId":9761,"journal":{"name":"Challenges and Advances in Chemical Science Vol. 2","volume":"30 6 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2021-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The Reactivity Sites of Amyloid β-Peptides Aβ40 and Aβ42 in Alzheimer's Disease: Computational Prediction\",\"authors\":\"J. Frau, D. Glossman-Mitnik\",\"doi\":\"10.9734/bpi/cacs/v2/2424f\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Alzheimer's disease is a progressive nervous system disorder linked to the presence of extracellular senile plaques. Extracellular senile plaques are mostly made up of 40-42 residues of amino acid-containing polypeptides known as \\\\(\\\\beta\\\\)-peptides. The Theory of Chemical Reactivity, MEDT (Molecular Electron Density Theory), and Conceptual DFT were used to find descriptors that allowed QM:MM calculations with the ONIOM methodology to predict the sites of reactivity of the Alzheimer amyloid \\\\(\\\\beta\\\\)-peptides A\\\\(\\\\beta\\\\)40 and A\\\\(\\\\beta\\\\)42.\",\"PeriodicalId\":9761,\"journal\":{\"name\":\"Challenges and Advances in Chemical Science Vol. 2\",\"volume\":\"30 6 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2021-07-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Challenges and Advances in Chemical Science Vol. 2\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.9734/bpi/cacs/v2/2424f\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Challenges and Advances in Chemical Science Vol. 2","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.9734/bpi/cacs/v2/2424f","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
The Reactivity Sites of Amyloid β-Peptides Aβ40 and Aβ42 in Alzheimer's Disease: Computational Prediction
Alzheimer's disease is a progressive nervous system disorder linked to the presence of extracellular senile plaques. Extracellular senile plaques are mostly made up of 40-42 residues of amino acid-containing polypeptides known as \(\beta\)-peptides. The Theory of Chemical Reactivity, MEDT (Molecular Electron Density Theory), and Conceptual DFT were used to find descriptors that allowed QM:MM calculations with the ONIOM methodology to predict the sites of reactivity of the Alzheimer amyloid \(\beta\)-peptides A\(\beta\)40 and A\(\beta\)42.
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