Computer simulations of structures, energetics and dynamics of myoglobin center dot center dot center dot ligand complexes

Danielsson, J., Banushkina, P., Nutt, D. R. and Meuwly, M. (2006) Computer simulations of structures, energetics and dynamics of myoglobin center dot center dot center dot ligand complexes. International Reviews in Physical Chemistry, 25 (3). pp. 407-425. ISSN 1366-591X doi: 10.1080/01442350600798253 (Special issue 'A special issue in memory of Roger E. Miller 1952–2005 ')

Abstract/Summary

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. The main theme of the present review are results on the structures, energetics and dynamics of ligands ( CO, NO) interacting with myoglobin from computer simulations. Modern computational methods including free energy simulations, mixed quantum mechanics/molecular mechanics simulations, and reactive molecular dynamics simulations provide insight into the dynamics of ligand dynamics in confined spaces complementary to experiment. Application of these methods to calculate and understand experimental observations for myoglobin interacting with CO and NO are presented and discussed.