Eur. Phys. J. Special Topics 141, 209-216 (2007)
https://doi.org/10.1140/epjst/e2007-00042-x

Using small molecules to probe protein cavities: The myoglobin–XO (X = C, N) family of systems

Department of Chemistry, Klingelbergstr. 80, 4056 Basel, Switzerland

Abstract

Myoglobin has been studied in considerable detail using different experimental and computational techniques over the past decades. Recent developments in time resolved spectroscopy have provided experimental data amenable to detailed atomistic simulations. Here, results from computational methods including molecular dynamics and free energy simulations are discussed which provide insight into the dynamics of ligands in confined spaces for MbCO. Application of these methods to calculate and understand experimental observations for myoglobin interacting with CO are presented and discussed.