Erratum: "Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models" [J. Chem. Phys., 161, 094113 (2024)]

Published

June 15, 2026

Author(s)

Harold Hatch, Christina Bergonzo, Marco Blanco, Guangcui N. Yuan, Sergei Grudinin, Mikael Lund, Joseph E. Curtis, Alexander Grishaev, Yun Liu, Vincent Shen

Abstract

The authors initiate a correction to Hatch et al. [J. Chem. Phys., 161, 094113 (2024)]. If the particles are of the same type, particle swap symmetry was improperly applied by limiting the azimuthal angle to values of 0 to pi by choosing the reference particle based on the azimuthal angle when only the first particle was considered the reference particle. This correction simply does not use particle swap symmetry and allows azimuthal angles in the full range of 0 to 2pi. The correction improves the coarse-grained (CG) model results by bringing them closer to the all-atom (AA) model results. Although this correction resulted in minor changes to Figs. 4-7, 9, 13 and 14 of the original article, now shown in Figs. 1-7, there is no qualitative change to the data trends or conclusions of the original article. In addition, a typo was also discovered in the caption of Fig. 14 of the original article for the pH of the Fab fragment, which was pH 3 but erroneously reported as pH 6. The corrected methodology is available in the open-source software FEASST version 0.25.18.

Citation

Journal of Chemical Physics

Volume

164

Pub Type

Journals

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https://doi.org/10.1063/5.0343912

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Citation

Hatch, H. , Bergonzo, C. , Blanco, M. , Yuan, G. , Grudinin, S. , Lund, M. , Curtis, J. , Grishaev, A. , Liu, Y. and Shen, V. (2026), Erratum: "Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models" [J. Chem. Phys., 161, 094113 (2024)], Journal of Chemical Physics, [online], https://doi.org/10.1063/5.0343912, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=962221 (Accessed July 11, 2026)

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