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cs.CE2026
Molecular Dynamics Simulations Reveal PolyQ-Length-Dependent Conformational Changes in Huntingtin Exon-1: Implications for Environmental Co-Solvent Modulation of Aggregation-Prone States
Jai Geddes-Nelson, Xiaochen Liu, Ken-Tye Yong
Huntington's disease (HD) is caused by CAG-repeat expansion in HTT, which lengthens the polyglutamine (polyQ) tract in huntingtin (HTT) and promotes misfolding and aggregation. Whi…
cs.CE2025
FOSS solution for Molecular Dynamics Simulation Automation and Collaboration with MDSGAT
Jai Geddes Nelson, Xiaochen Liu, Ken Tye Yong
The process of setting up and successfully running Molecular Dynamics Simulations (MDS) is outlined to be incredibly labour and computationally expensive with a very high barrier t…