Computational chemistry for elucidating protein function: energetics and dynamics of myoglobin-ligand systems

Nutt, D. R., Banushkina, P. and Meuwly, M. (2005) Computational chemistry for elucidating protein function: energetics and dynamics of myoglobin-ligand systems. CHIMIA International Journal for Chemistry, 59 (7-8). pp. 517-521. ISSN 0009-4293

Abstract/Summary

State-of-the-art computational methodologies are used to investigate the energetics and dynamics of photodissociated CO and NO in myoglobin (Mb···CO and Mb···NO). This includes the combination of molecular dynamics, ab initio MD, free energy sampling, and effective dynamics methods to compare the results with studies using X-ray crystallography and ultrafast spectroscopy metho ds. It is shown that modern simulation techniques along with careful description of the intermolecular interactions can give quantitative agreement with experiments on complex molecular systems. Based on this agreement predictions for as yet uncharacterized species can be made.