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