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 editors: Dobrev, Plamen; Donnini, Serena; Groenhof, Gerrit; Grubmüller, Helmut
Journal or series: Journal of Chemical Theory and Computation
ISSN: 1549-9618
eISSN: 1549-9626
Publication year: 2017
Volume: 13
Issue number: 1
Pages range: 147-160
Publisher: American Chemical Society
Publication country: United States
Publication language: English
DOI: https://doi.org/10.1021/acs.jctc.6b00807
Publication open access: Not open
Publication channel open access:
Keywords: biomolecules; amino acids; titration; simulation
Free keywords: protonation; constant pH
Contributing organizations
Ministry reporting: Yes
Reporting Year: 2017
JUFO rating: 2