This title appears in the Scientific Report :
2021
Please use the identifier:
http://dx.doi.org/10.1016/j.sbi.2020.10.019 in citations.
Please use the identifier: http://hdl.handle.net/2128/26820 in citations.
Amyloid aggregation simulations: challenges, advances and perspectives
Amyloid aggregation simulations: challenges, advances and perspectives
In amyloid aggregation diseases soluble proteins coalesce intoa wide array of undesirable structures, ranging througholigomers and prefibrillar assemblies to highly ordered amyloidfibrils and plaques. Explicit-solvent all-atom moleculardynamics (MD) simulations of amyloid aggregation have beenperfor...
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Personal Name(s): | Strodel, Birgit (Corresponding author) |
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Contributing Institute: |
Strukturbiochemie; IBI-7 |
Published in: | Current opinion in structural biology, 67 (2021) S. 145 - 152 |
Imprint: |
Amsterdam [u.a.]
Elsevier
2021
|
DOI: |
10.1016/j.sbi.2020.10.019 |
Document Type: |
Journal Article |
Research Program: |
Information Processing in Neuronal Networks Physical Basis of Diseases |
Link: |
Restricted Published on 2020-12-03. Available in OpenAccess from 2021-12-03. |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/26820 in citations.
In amyloid aggregation diseases soluble proteins coalesce intoa wide array of undesirable structures, ranging througholigomers and prefibrillar assemblies to highly ordered amyloidfibrils and plaques. Explicit-solvent all-atom moleculardynamics (MD) simulations of amyloid aggregation have beenperformed for almost 20 years, revealing valuable informationabout this phenomenon. However, these simulations arechallenged by three main problems. Firstly, current force fieldsmodeling amyloid aggregation are insufficiently accurate.Secondly, the protein concentrations in MD simulations areusually orders of magnitude higher than those used in vitro orfound in vivo, which has direct consequences on theaggregates that form. Finally, the third problem is the wellknowntime-scale limit of MD simulations. In this review Ihighlight recent approaches to overcome these threelimitations. |