Probing the accuracy of explicit solvent constant pH molecular dynamics simulations for peptides.
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DOI: 10.1021/acs.jctc.9b01232
Abstract: Protonation states of titratable amino acids frequently play a key role in many biomolecular processes. Knowledge of protonatable residue charges at a given pH is essential for a correct understanding of protein catalysis, inter- and… read more here.
Keywords: accuracy explicit; constant molecular; explicit solvent; probing accuracy ... See more keywords