Erratum pubs.acs.org/JCTC
Correction to Reparameterization of SoluteSolute Interactions for Amino Acid−Sugar Systems Using Isopiestic Osmotic Pressure Molecular Dynamics Simulations Wesley K. Lay, Mark S. Miller, and Adrian H. Elcock* J. Chem. Theory Comput. 2017, 13 (5), 1874−1882. DOI:10.1021/acs.jctc.7b00194 S Supporting Information *
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mmediately after the publication of this work, we were informed by Flaviyan Irudayanathan, Syracuse University (fi
[email protected]), of a discrepancy in the force field parameters listed in Table S2B of the Supporting Information. This discrepancy, which applies only to the OC311 atom type used for sucrose in the CHARMM force field, does not affect any of the reported results, and the listed parameter modifications, if applied as specified, would lead to correct results. However, as originally listed, the entries in the table did not correctly identify the original parameters assigned to the listed atom types. For this reason, we provide here a fully corrected version of Table S2B in which all original and all modified parameters are explicitly listed. It will be noticed that the interactions that involve atom type OC311 specify modifications (to both σ and ε values) that differ slightly from those originally reported. In particular, while our intention was to modify the σ values only and leave the ε values unchanged (see main text), we inadvertently also made small changes to the ε values for interactions involving the OC311 atom type. We stress again that this does not change any of the quantitative or qualitative results described in the manuscript: all results reported using the original and modified CHARMM parameters remain correct. However, the x-axes of Figure S2D,F (showing the parameter optimizations for sucrose− sucrose and sucrose−diglycine interactions, respectively) should now be read as referring only to interactions that do not involve the OC311 atom type. We sincerely apologize for this mistake, and we express our gratitude to Flaviyan Irudayanathan for his keen eye in identifying this discrepancy.
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ASSOCIATED CONTENT
S Supporting Information *
The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jctc.7b00458. Supporting Information file with corrected Table S2B (PDF)
© 2017 American Chemical Society
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DOI: 10.1021/acs.jctc.7b00458 J. Chem. Theory Comput. XXXX, XXX, XXX−XXX
