Article ID Journal Published Year Pages File Type
5394337 Computational and Theoretical Chemistry 2012 10 Pages PDF
Abstract
► Molecular dynamics simulations can help to assign the protonation state of His residues in proteins. ► Conclusive for three His in trypsin. ► In accordance with experimental results for galectin-3. ► The results are insensitive to the protonation state of solvent-exposed His residues.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Can the protonation state of histidine residues be determined from molecular dynamics simulations?
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