Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models.
Sengupta A, Li Z, Song LF, Li P, Merz KM Jr.
Sengupta A, et al. Among authors: li z, li p.
J Chem Inf Model. 2021 Feb 22;61(2):869-880. doi: 10.1021/acs.jcim.0c01390. Epub 2021 Feb 4.
J Chem Inf Model. 2021.
PMID: 33538599
Free PMC article.
These monovalent ions contain eight cations including alkali metal ions (Li(+), Na(+), K(+), Rb(+), Cs(+)), transition-metal ions (Cu(+) and Ag(+)), and Tl(+) from the boron family, along with four halide anions (F(-), Cl(-), Br(-), I(-)). ...The improved performance of th …
These monovalent ions contain eight cations including alkali metal ions (Li(+), Na(+), K(+), Rb(+), Cs(+)), transition-metal ions (Cu …