A1 Journal article (refereed)
Charge-Neutral Constant pH Molecular Dynamics Simulations Using a Parsimonious Proton Buffer (2016)


Donnini, S., Ullmann, R. T., Groenhof, G., & Grubmüller, H. (2016). Charge-Neutral Constant pH Molecular Dynamics Simulations Using a Parsimonious Proton Buffer. Journal of Chemical Theory and Computation, 12 (3), 1040-1051. doi:10.1021/acs.jctc.5b01160


JYU authors or editors


Publication details

All authors or editors: Donnini, Serena; Ullmann, R. Thomas; Groenhof, Gerrit; Grubmüller, Helmut

Journal or series: Journal of Chemical Theory and Computation

ISSN: 1549-9618

Publication year: 2016

Volume: 12

Issue number: 3

Pages range: 1040-1051

Publisher: American Chemical Society

Publication country: United States

Publication language: English

DOI: https://doi.org/10.1021/acs.jctc.5b01160

Open Access: Publication channel is not openly available


Keywords: pH

Free keywords: molecular dynamics simulations; electrostatic environment; protonation; buffer


Contributing organizations


Ministry reporting: Yes

Reporting Year: 2016

JUFO rating: 2


Last updated on 2020-17-10 at 19:45