A1 Journal article (refereed)
Accurate Three States Model for Amino Acids with Two Chemically Coupled Titrating Sites in Explicit Solvent Atomistic Constant pH Simulations and pKa Calculations (2017)


Dobrev, P., Donnini, S., Groenhof, G., & Grubmüller, H. (2017). Accurate Three States Model for Amino Acids with Two Chemically Coupled Titrating Sites in Explicit Solvent Atomistic Constant pH Simulations and pKa Calculations. Journal of Chemical Theory and Computation, 13(1), 147-160. https://doi.org/10.1021/acs.jctc.6b00807


JYU authors or editors


Publication details

All authors or editorsDobrev, Plamen; Donnini, Serena; Groenhof, Gerrit; Grubmüller, Helmut

Journal or seriesJournal of Chemical Theory and Computation

ISSN1549-9618

eISSN1549-9626

Publication year2017

Volume13

Issue number1

Pages range147-160

PublisherAmerican Chemical Society

Publication countryUnited States

Publication languageEnglish

DOIhttps://doi.org/10.1021/acs.jctc.6b00807

Publication open accessNot open

Publication channel open access


Keywordsbiomoleculesamino acidstitrationsimulation

Free keywordsprotonation; constant pH


Contributing organizations


Ministry reportingYes

Reporting Year2017

JUFO rating2


Last updated on 2023-13-12 at 16:58