Merge pull request #26 from MobleyLab/mobley

Minor edits to improve figure captions

paper/benchmarkset.tex

@@ -301,7 +301,12 @@ \subsection{Host-guest benchmarks}
 
 \begin{figure*}
 \includegraphics[width=\textwidth]{figures/hosts.pdf}
-\caption{\label{hosts} OA, TEMOA, and CB7 hosts. Shown are the hosts which are the focus of our host-guest benchmark sets -- two variants of the octa-acid GDCC, and CB7, a cucurbituril. Guest structures are available in the supplemental material.}
+\caption{\label{hosts}
+Three host molecules, CB7, OA, and TEMOA, used in the host-guest benchmark sets.
+The first two are variants of the octa-acid GDCC, and the third is a cucurbituril.
+Guest structures are available in the supplemental material.
+Top row highlights the constituent monomers; middle and bottom rows show views into the binding sites and from the sides, respectively.
+}
 \end{figure*}
 
 \subsubsection{Cucurbiturils}
@@ -561,10 +566,13 @@ \subsection{Protein-ligand benchmarks: the T4 lysozyme model binding sites}
 \label{sec:t4}
 \begin{figure*}
 \includegraphics[width=\textwidth]{figures/lysozyme.pdf}
-\caption{\label{fig:lysozyme} Benzene and hexylbenzene in the apolar lysozyme L99A site (left), and phenol and 4,5,6,7-tetrahydroindole in the polar L99A/M102Q site (right). 
-These structures are from PDBs 4W52, 4W59, 1LI2, and 3HUA, respectively. 
-The binding site cavities are shown as a semi-transparent surface, and the protein is shown with cartoons. 
-In both cases, the structure with the smaller ligand is shown in green and that with the larger ligand is shown in blue; the larger ligand (hexylbenzene in L99A, 4,5,6,7-tetrahydroindole in L99A/M102Q) induces a motion of helix F bordering the binding site. Phenol and 4,5,6,7-tetrahydroindole both also bind with an ordered water (red sphere, right panel), though this does not occur for all ligands in the polar L99A/M102Q site.}
+\caption{\label{fig:lysozyme} 
+Benzene and hexylbenzene in the lysozyme L99A site, and phenol and 4,5,6,7-tetrahydroindole in the L99A/M102Q site (PDBs 4W52, 4W59, 1LI2, and 3HUA, respectively).
+The binding site shape is shown as a semi-transparent surface, and the protein with cartoons.
+In both cases, the structure with the smaller ligand is shown in green and that with the larger ligand is shown in blue.
+The larger ligand induces a motion of helix F bordering the binding site.
+Phenol and 4,5,6,7-tetrahydroindole both also bind with an ordered water (red sphere), though this does not occur for all ligands in the polar L99A/M102Q site.
+}
 \end{figure*}