Guidelines for Comparing Circular Dichroism Spectroscopy and Molecular Dynamics Simulations for Biomolecules

We consider a combination of circular dichroism (CD) spectroscopy and molecular dynamics (MD) simulations to study peptide partitioning through biological membranes. We discuss the main equations involved in both methods, including their caveats and practical limitations. We then proceed to outline a set of recommendations for how to best compare CD to MD data sources, including methodological limitations. We envisage that this work can serve as a reference source for community members seeking to glean insights via a combination of CD and MD methods.