Probing the accuracy of explicit solvent constant pH molecular dynamics simulations for peptides.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
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
On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides
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DOI: 10.3390/polym13010099
Abstract: Solvent pH is an important property that defines the protonation state of the amino acids and, therefore, modulates the interactions and the conformational space of the biochemical systems. Generally, this thermodynamic variable is poorly considered… read more here.
Keywords: constant molecular; use discrete; amino acids; molecular dynamics ... See more keywords
Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation Model
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DOI: 10.3390/polym13193311
Abstract: An accurate description of the protonation state of amino acids is essential to correctly simulate the conformational space and the mechanisms of action of proteins or other biochemical systems. The pH and the electrochemical environments… read more here.
Keywords: constant molecular; explicit solvation; amino acids; molecular dynamics ... See more keywords