Identify the effect of As(III) on the structural stability of monomeric PKM2 and its carcinogenicity: A molecular dynamics and QM/MM based approach

•CavityPlus web server identifies twenty cavities for free PKM2.•QM/MM calculations with ONIOM two-layer confirms the binding of As(III) with PKM2.•MD analysis shows PKM2 enzyme with As(III) is less stable than the free PKM2 enzyme.•PKM2 monomer gets somewhat destabilized in the presence of As(III)...

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Veröffentlicht in:	Journal of molecular structure 2021-07, Vol.1235, p.130257, Article 130257
Hauptverfasser:	Paligaspe, Priyani, Weerasinghe, Samantha, Dissanayake, D.P., Senthilnithy, R.
Format:	Artikel
Sprache:	eng
Schlagworte:	CavityPlus web server Chemistry Chemistry, Physical Molecular dynamics simulation ONIOM two-layer Physical Sciences Pyruvate kinase M2 isozyme Science & Technology Stride server
Online-Zugang:	Volltext
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