Monitoring Conformation and Protonation States of Glutathione by Raman Optical Activity and Molecular Dynamics

The cover feature image shows measurement of Raman optical activity spectra, which provide extended information about molecular behavior in solutions. If coupled with multi-scale density functional theory and molecular dynamics computations, whole potential energy maps can be deduced from the spectra. The maps can serve, for example, to verify or improve common force fields. For glutathione, a limited effect of pH on the backbone conformation was found. More information can be found in the Research Article by Petr Bouř and co-workers.