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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

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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.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
No Reading authors. Back catalogue items
ID Code:16975
Additional Information:Inactive doi:10.2533/000942905777676047
Publisher:Swiss Chemical Society

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