Absolute and Relative Binding Free Energy Calculations of Nucleotides to Multiple Protein Classes

Polyphosphate nucleotides, such as ATP, ADP, GTP, and GDP, play a crucial role in modulating protein functions through binding and/or catalytically activating proteins (enzymes). However, accurately calculating the binding free energies for these charged and flexible ligands poses challenges due to...

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Veröffentlicht in:	Journal of chemical theory and computation 2024-12
Hauptverfasser:	Purohit, Apoorva, Cheng, Xiaolin
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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