Erratum: Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy (J. Phys. Chem. B (2023) 127:11 (2418−2429) DOI: 10.1021/acs.jpcb.3c00217)

Daniel Konstantinovsky; Ethan A. Perets; Ty Santiago; Kristian Olesen; Zhijie Wang; Alexander V. Soudackov; Elsa C.Y. Yan; Sharon Hammes-Schiffer

doi:10.1021/acs.jpcb.3c03494

Erratum: Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy (J. Phys. Chem. B (2023) 127:11 (2418−2429) DOI: 10.1021/acs.jpcb.3c00217)

Daniel Konstantinovsky, Ethan A. Perets, Ty Santiago, Kristian Olesen, Zhijie Wang, Alexander V. Soudackov, Elsa C.Y. Yan, Sharon Hammes-Schiffer

Chemistry

Research output: Contribution to journal › Comment/debate › peer-review

Abstract

We recently discovered a minor technical error in the mapping procedure used to compute the chiral sum frequency generation (chiral SFG) spectra in this paper. Due to an error in the input files, some of the electric fields used in the electrostatic frequency map for the NH stretch were obtained using an incorrect coordinate system, slightly altering the frequencies for some NH groups. The effect of the error on the simulated chiral SFG spectra was subtle. Corrected versions of Figures 4−8 are provided below. The agreement between the simulated and experimental spectra is essentially the same, and this correction does not impact any of the conclusions of the paper (Figure Presented).

Original language	English (US)
Pages (from-to)	5730-5731
Number of pages	2
Journal	Journal of Physical Chemistry B
Volume	127
Issue number	25
DOIs	https://doi.org/10.1021/acs.jpcb.3c03494
State	Published - Jun 29 2023

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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Konstantinovsky, D., Perets, E. A., Santiago, T., Olesen, K., Wang, Z., Soudackov, A. V., Yan, E. C. Y., & Hammes-Schiffer, S. (2023). Erratum: Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy (J. Phys. Chem. B (2023) 127:11 (2418−2429) DOI: 10.1021/acs.jpcb.3c00217). Journal of Physical Chemistry B, 127(25), 5730-5731. https://doi.org/10.1021/acs.jpcb.3c03494

Konstantinovsky, Daniel ; Perets, Ethan A. ; Santiago, Ty et al. / Erratum : Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy (J. Phys. Chem. B (2023) 127:11 (2418−2429) DOI: 10.1021/acs.jpcb.3c00217). In: Journal of Physical Chemistry B. 2023 ; Vol. 127, No. 25. pp. 5730-5731.

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title = "Erratum: Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy (J. Phys. Chem. B (2023) 127:11 (2418−2429) DOI: 10.1021/acs.jpcb.3c00217)",

abstract = "We recently discovered a minor technical error in the mapping procedure used to compute the chiral sum frequency generation (chiral SFG) spectra in this paper. Due to an error in the input files, some of the electric fields used in the electrostatic frequency map for the NH stretch were obtained using an incorrect coordinate system, slightly altering the frequencies for some NH groups. The effect of the error on the simulated chiral SFG spectra was subtle. Corrected versions of Figures 4−8 are provided below. The agreement between the simulated and experimental spectra is essentially the same, and this correction does not impact any of the conclusions of the paper (Figure Presented).",

author = "Daniel Konstantinovsky and Perets, {Ethan A.} and Ty Santiago and Kristian Olesen and Zhijie Wang and Soudackov, {Alexander V.} and Yan, {Elsa C.Y.} and Sharon Hammes-Schiffer",

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language = "English (US)",

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Konstantinovsky, D, Perets, EA, Santiago, T, Olesen, K, Wang, Z, Soudackov, AV, Yan, ECY & Hammes-Schiffer, S 2023, 'Erratum: Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy (J. Phys. Chem. B (2023) 127:11 (2418−2429) DOI: 10.1021/acs.jpcb.3c00217)', Journal of Physical Chemistry B, vol. 127, no. 25, pp. 5730-5731. https://doi.org/10.1021/acs.jpcb.3c03494

Erratum: Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy (J. Phys. Chem. B (2023) 127:11 (2418−2429) DOI: 10.1021/acs.jpcb.3c00217). / Konstantinovsky, Daniel; Perets, Ethan A.; Santiago, Ty et al.
In: Journal of Physical Chemistry B, Vol. 127, No. 25, 29.06.2023, p. 5730-5731.

Research output: Contribution to journal › Comment/debate › peer-review

TY - JOUR

T1 - Erratum

T2 - Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy (J. Phys. Chem. B (2023) 127:11 (2418−2429) DOI: 10.1021/acs.jpcb.3c00217)

AU - Konstantinovsky, Daniel

AU - Perets, Ethan A.

AU - Santiago, Ty

AU - Olesen, Kristian

AU - Wang, Zhijie

AU - Soudackov, Alexander V.

AU - Yan, Elsa C.Y.

AU - Hammes-Schiffer, Sharon

PY - 2023/6/29

Y1 - 2023/6/29

N2 - We recently discovered a minor technical error in the mapping procedure used to compute the chiral sum frequency generation (chiral SFG) spectra in this paper. Due to an error in the input files, some of the electric fields used in the electrostatic frequency map for the NH stretch were obtained using an incorrect coordinate system, slightly altering the frequencies for some NH groups. The effect of the error on the simulated chiral SFG spectra was subtle. Corrected versions of Figures 4−8 are provided below. The agreement between the simulated and experimental spectra is essentially the same, and this correction does not impact any of the conclusions of the paper (Figure Presented).

AB - We recently discovered a minor technical error in the mapping procedure used to compute the chiral sum frequency generation (chiral SFG) spectra in this paper. Due to an error in the input files, some of the electric fields used in the electrostatic frequency map for the NH stretch were obtained using an incorrect coordinate system, slightly altering the frequencies for some NH groups. The effect of the error on the simulated chiral SFG spectra was subtle. Corrected versions of Figures 4−8 are provided below. The agreement between the simulated and experimental spectra is essentially the same, and this correction does not impact any of the conclusions of the paper (Figure Presented).

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Konstantinovsky D, Perets EA, Santiago T, Olesen K, Wang Z, Soudackov AV et al. Erratum: Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy (J. Phys. Chem. B (2023) 127:11 (2418−2429) DOI: 10.1021/acs.jpcb.3c00217). Journal of Physical Chemistry B. 2023 Jun 29;127(25):5730-5731. doi: 10.1021/acs.jpcb.3c03494

Erratum: Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy (J. Phys. Chem. B (2023) 127:11 (2418−2429) DOI: 10.1021/acs.jpcb.3c00217)

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