Journal
FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY
Volume 8, Issue -, Pages -Publisher
FRONTIERS MEDIA SA
DOI: 10.3389/fbioe.2020.00532
Keywords
amyloid; neural disorders; molecular dynamics; machine learning; conformation transition
Funding
- Strategic Priority CAS Project [XDB38000000]
- National Key Research and Development Program of China [2018YFB0204403, 2016YFB0201305]
- National Natural Science Foundation of China [U1813203, 61433012]
- National Natural Youth Science Foundation of China [31601028]
- Shenzhen Basic Research Fund [JCYJ20180507182818013, GGFW2017073114031767, JCYJ20170413093358429]
- China Postdoctoral Science Foundation [2019M653132]
- CAS Key Lab [2011DP173015]
- Shenzhen Discipline Construction Project for Urban Computing and Data Intelligence, Youth Innovation Promotion Association, CAS
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Understanding the conformational dynamics of proteins and peptides involved in important functions is still a difficult task in computational structural biology. Because such conformational transitions in beta-amyloid (A beta) forming peptides play a crucial role in many neurological disorders, researchers from different scientific fields have been trying to address issues related to the folding of A beta forming peptides together. Many theoretical models have been proposed in the recent years for studying A beta peptides using mathematical, physicochemical, and molecular dynamics simulation, and machine learning approaches. In this article, we have comprehensively reviewed the developmental advances in the theoretical models for A beta peptide folding and interactions, particularly in the context of neurological disorders. Furthermore, we have extensively reviewed the advances in molecular dynamics simulation as a tool used for studying the conversions between polymorphic amyloid forms and applications of using machine learning approaches in predicting A beta peptides and aggregation-prone regions in proteins. We have also provided details on the theoretical advances in the study of A beta peptides, which would enhance our understanding of these peptides at the molecular level and eventually lead to the development of targeted therapies for certain acute neurological disorders such as Alzheimer's disease in the future.
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