Computational IR Spectroscopy of Insulin Dimer Structure and Conformational Heterogeneity

We have investigated the structure and conformational dynamics of insulin dimer using a Markov state model (MSM) built from extensive unbiased atomistic molecular dynamics simulations and performed infrared spectral simulations of the insulin MSM to describe how structural variation within the dimer...

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Veröffentlicht in:	The journal of physical chemistry. B 2021-05, Vol.125 (18), p.4620-4633
Hauptverfasser:	Feng, Chi-Jui, Sinitskiy, Anton, Pande, Vijay, Tokmakoff, Andrei
Format:	Artikel
Sprache:	eng
Schlagworte:	B: Biophysical and Biochemical Systems and Processes Hydrogen Bonding Insulin Molecular Dynamics Simulation Spectrophotometry, Infrared
Online-Zugang:	Volltext
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