From quantum mechanics, classical mechanics, and bioinformatics to artificial intelligence studies in neurodegenerative diseases
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Dosyalar
Tarih
2022
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The amyloid ?-protein is an intrinsically disordered protein that has the potential to assemble into myriad structures, including oligomers and fibrils. These structures are neurotoxic and are thought to initiate a cascade of events leading to Alzheimer’s disease. Understanding this pathogenetic process and elucidating targets for drug therapy depends on elucidation of the structural dynamics of A? assembly. In this chapter, we describe work packages required to determine the three-dimensional structures of A? and of smaller bioactive fragments thereof, which may be important in AD pathogenesis. These packages include density functional theory, Car–Parrinello molecular dynamics simulations, temperature-dependent replica exchange molecular dynamics simulations, disorder predictors based on bioinformatics, and neural network deep learning.
Açıklama
Anahtar Kelimeler
Kaynak
Computer Simulations of Aggregation of Proteins and Peptides
WoS Q Değeri
Scopus Q Değeri
Cilt
Sayı
Künye
Habiboğlu, Mehmet G., Coşkuner Weber, O., Uversky, Vladimir N., Teplow, D. (2022). From quantum mechanics, classical mechanics, and bioinformatics to artificial intelligence studies in neurodegenerative diseases. Computer Simulations of Aggregation of Proteins and Peptides içerisinde 139-173. Springer.
