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ohsOllila committed Jun 26, 2019
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Expand Up @@ -272,15 +272,15 @@ \subsection{Molecular dynamics simulations}

%\begin{table*}[tb]
\begin{sidewaystable*}[!p]
\centering
\vspace{1cm}
\centering
\caption{List of POPC:POPS mixtures simulated at different molar fractions and different amounts of added CaCl$_2$.
The salt concentrations are calculated as [salt]=N$_{\rm c} \times$[water]\,/\,N$_{\rm w}$, where [water]\,=\,55.5~M.
This corresponds to the concentrations in buffer before solvating lipids, which were
reported in the experiments by Roux et al.~\cite{roux90}.
Notation 2$\times$[time] indicates that two independent MD runs were conducted.
Dang refers to the ion parameters by Dang and co-workers~\cite{smith94,dang06}, and ff99 to the default Amber ion parameters~\cite{aqvist90}.
The additional simulation details are given in the supplementary information.
$^*$ Force field parameters for PS lipids generated for this work, for full details see the supplementary information.
Symbols have the same meaning as in Table \ref{PSsystems}.
}\label{mixedIONsystems}
%begin{minipage}[t]{\textwidth}
Expand Down Expand Up @@ -324,8 +324,8 @@ \subsection{Molecular dynamics simulations}
data.} & 104 & 4306 & 24 & 310 & 300 & 100 & \citenum{POPCpopsBERGERwith102mMCa} \tabularnewline
POPC:POPS (4:1) & Berger \cite{tieleman99,mukhopadhyay04} & 0.715\textsuperscript{\ref{noteBerger}} & 104 & 4306 & 72 & 310 & 300 & 100 & \citenum{POPCpopsBERGERwith715mMCa} \tabularnewline
\hline
POPC:POPS (5:1)/Na$^{+}$ & GROMOS-CKP$^*$ \cite{piggot12} & 0 & 110 & 4620 & 0 & 298 & 2$\times$500 & 2$\times$100 & \citenum{POPCpopsGROMOSCKPwithNa} \tabularnewline
POPC:POPS (5:1)/Na$^{+}$ & GROMOS-CKPM$^*$ \cite{piggot12} & 0 & 110 & 4620 & 0 & 298 & 2$\times$500 & 2$\times$100 & \citenum{POPCpopsGROMOSCKPMwithNa} \tabularnewline
POPC:POPS (5:1)/Na$^{+}$ & GROMOS-CKP\footnote{Force field parameters for PS lipids generated for this work, for full details see the supplementary information.} \cite{piggot12} & 0 & 110 & 4620 & 0 & 298 & 2$\times$500 & 2$\times$100 & \citenum{POPCpopsGROMOSCKPwithNa} \tabularnewline
POPC:POPS (5:1)/Na$^{+}$ & GROMOS-CKPM$^c$ \cite{piggot12} & 0 & 110 & 4620 & 0 & 298 & 2$\times$500 & 2$\times$100 & \citenum{POPCpopsGROMOSCKPMwithNa} \tabularnewline
\end{tabular}
%\end{minipage}
\end{sidewaystable*}
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