Investigation of Methanol–Peptide Nuclear Overhauser Effects through Molecular Dynamics Simulations

Intermolecular nuclear Overhauser effects (NOEs) produced by interactions of methanol with [val5]­angiotensin in 25% methanol–water at 0 °C were examined through molecular dynamics (MD) simulations and compared to experimental results. Calculated average 3 J NHCαH spin coupling constants, conformati...

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Veröffentlicht in:	The journal of physical chemistry. B 2012-02, Vol.116 (6), p.1965-1973
1. Verfasser:	Gerig, J. T
Format:	Artikel
Sprache:	eng
Schlagworte:	Dynamical systems Heterogeneity Hydrogen Bonding Mathematical analysis Methanol - chemistry Methyl alcohol Molecular dynamics Molecular Dynamics Simulation Overhauser effect Peptides Peptides - chemistry Simulation Temperature Time Factors Water - chemistry
Online-Zugang:	Volltext
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