Abstract:
:Myoglobin (Mb) is a model system for ligand binding and migration. The energy barriers (ΔG) for ligand migration in Mb have been studied in the past by experiment and theory and significant differences between different approaches were found. From experiment, it is known that Mb can assume a large number of conformational substates. In this work, these substates are investigated as a possible source of the differences in migration barriers. We show that the initial structure significantly affects the calculated ΔG for a particular transition and that fluctuations in barrier heights δΔG are of similar magnitude as the free energy barriers themselves. The sensitivity of ΔG to the initial structure is compared to other sources of errors. Different protein structures can affect the calculated ΔG by up to 4 kcal/mol, whereas differences between simple point charge models and more elaborate multipolar charge models for the CO-ligand are smaller by a factor of two. Analysis of the structural changes underlying the large effect of the conformational substate reveals the importance of coupling between protein and ligand motion for migration.
journal_name
Biophys Jjournal_title
Biophysical journalauthors
Plattner N,Meuwly Mdoi
10.1016/j.bpj.2011.10.058subject
Has Abstractpub_date
2012-01-18 00:00:00pages
333-41issue
2eissn
0006-3495issn
1542-0086pii
S0006-3495(11)05351-3journal_volume
102pub_type
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