Molecular Dynamics Simulation Study of the Protonation State Dependence of Glutamic Acid Transport through a Cyclic Peptide Nanotube

The effect of the protonation state of glutamic acid on its translocation through cyclic peptide nanotubes (CPNs) was assessed by using molecular dynamics (MD) simulations. Anionic (GLU−), neutral zwitterionic (GLU0), and cationic (GLU+) forms of glutamic acid were selected as three different proton...

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Veröffentlicht in:	The journal of physical chemistry. B 2023-07, Vol.127 (27), p.6061-6072
Hauptverfasser:	Kim, Namho, Lee, Ji Hye, Song, Yeonho, Lee, Jeong-Hyung, Schatz, George C., Hwang, Hyonseok
Format:	Artikel
Sprache:	eng
Schlagworte:	B: Biophysical and Biochemical Systems and Processes Diffusion INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Molecules Noncovalent interactions Peptides and proteins Reaction mechanisms
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