UC Davis

In our publication, 1 when producing the free energy landscapes for the replica exchange molecular dynamics (REMD) simulations, 2 the multistate Bennett acceptance ratio (MBAR), specifically the Python implementation by Shirts and Chodera, was used.3 The incorrect input file (replica-temp.xvg instead of replica-index.xvg from GROMACS4) was used for MBAR which produced an incorrect free energy landscape and an incorrect most stable conformation for each triazine hexamer and one triazine trimer. Figures 6-10 show the correct free energy landscape and the most stable conformation obtained for the trimer with S-ethyl side chains (2 hydrogen bonds and 3 trans bonds), the hexamer with S-ethyl side chains (6 hydrogen bonds and 3 trans bonds), the hexamer with amino-ethyl-sulfide side chains (4 hydrogen bonds and 6 trans bonds), the hexamer with amino-ethyl side chains (5 hydrogen bonds and 7 trans bonds), and the hexamer with amino side chains (7 hydrogen bonds and 8 trans bonds), respectively. Since the correct most stable conformation for the hexamer with amino-ethyl-sulfide side chains was also the nanorod structure but with a different number of trans bonds than previously stated (6 instead of 3), a more thorough search for nanorod structures was conducted. The nanorod structures are the same as previously stated, but three out of the four hexamers can take various numbers of hydrogen bonds and trans bonds than previously stated to form the nanorod structure. Specifically, the hexamer with amino-ethyl-sulfide side chains is the nanorod structure when it has 4 hydrogen bonds and 3-6 trans bonds; the hexamer with aminoethyl side chains is the nanorod structure when it has 4, 6 hydrogen bonds and 5, 7 trans bonds (previously stated as 6 hydrogen bonds and 6 trans bonds but should be 6 hydrogen bonds and 5 trans bonds); the hexamer with amino side chains is the nanorod structure when it has 4 hydrogen bonds and 3, 5 trans bonds or 6 hydrogen bonds and 5, 7 trans bonds. This erratum does not change the rest of the results and any of the conclusions and discussions in our publication. The correct input file (replica-temp.xvg) was used to calculate the average number of round trips in a given observation time τ= 10 ns, so the REMD simulations remain as converged simulations. (Figure Presented). In the supplementary material, the figure numbers correspond to the figures in the original article. Corrected PSE files for the triazine trimer and all of the triazine hexamers are available. The files can be viewed using Pymol.