Development of Accurate Force Fields for Mg 2+ and Triphosphate Interactions in ATP·Mg 2+ and GTP·Mg 2+ Complexes

In cells, adenosine triphosphate (ATP) and guanosine triphosphate (GTP) molecules typically form tricoordinated or bicoordinated ATP·Mg or GTP·Mg complexes with Mg ions and bind to proteins, participating in and regulating many important cellular functions. The accuracy of their force field paramete...

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Veröffentlicht in:	Journal of chemical theory and computation 2024-12, Vol.20 (23), p.10553-10563
Hauptverfasser:	Hu, Fangchen, Zhang, Yuwei, Li, Pengfei, Wu, Ruibo, Xia, Fei
Format:	Artikel
Sprache:	eng
Schlagworte:	Adenosine Triphosphate - chemistry Adenosine Triphosphate - metabolism Guanosine Triphosphate - chemistry Guanosine Triphosphate - metabolism Magnesium - chemistry Molecular Conformation Molecular Dynamics Simulation
Online-Zugang:	Volltext
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