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. doi:10.1021/acs.jctc.6b00807


JYU authors or editors


Publication details

All authors or editors: Dobrev, Plamen; Donnini, Serena; Groenhof, Gerrit; Grubmüller, Helmut

Journal or series: Journal of Chemical Theory and Computation

ISSN: 1549-9618

Publication year: 2017

Volume: 13

Issue number: 1

Pages range: 147-160

Publisher: American Chemical Society

Publication country: United States

Publication language: English

DOI: http://doi.org/10.1021/acs.jctc.6b00807

Open Access: Publication channel is not openly available


Keywords: biomolecules; amino acids; titration; simulation

Free keywords: protonation; constant pH


Contributing organizations


Ministry reporting: Yes

Reporting Year: 2017

JUFO rating: 2


Last updated on 2020-17-10 at 22:05