Correction: Characterizing the ligand-binding affinity toward SARS-CoV-2 Mpro via physics- and knowledge-based approaches

Son Tung Ngo; Trung Hai Nguyen; Nguyen Thanh Tung; Van V. Vue; Minh Quan Pham; Binh Khanh Mai

doi:10.1039/D2CP90233H

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DOI: 10.1039/D2CP90233H (Correction) Phys. Chem. Chem. Phys., 2023, 25, 878-878

Correction: Characterizing the ligand-binding affinity toward SARS-CoV-2 Mpro via physics- and knowledge-based approaches

Son Tung Ngo *^ab, Trung Hai Nguyen ^ab, Nguyen Thanh Tung ^cd, Van V. Vue ^e, Minh Quan Pham *^df and Binh Khanh Mai ^g
^aLaboratory of Theoretical and Computational Biophysics, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam. E-mail: ngosontung@tdtu.edu.vn
^bFaculty of Pharmacy, Ton Duc Thang University, Ho Chi Minh City, Vietnam
^cInstitute of Materials Science, Vietnam Academy of Science and Technology, Hanoi, Vietnam. E-mail: minhquanaries@gmail.com
^dGraduate University of Science and Technology, Vietnam Academy of Science and Technology, Hanoi, Vietnam
^eNTT Hi-Tech Institute, Nguyen Tat Thanh University, Ho Chi Minh City, Vietnam
^fInstitute of Natural Products Chemistry, Vietnam Academy of Science and Technology, Hanoi, Vietnam
^gDepartment of Chemistry, University of Pittsburgh, Pittsburgh, PA, USA

Received 2nd December 2022 , Accepted 2nd December 2022

First published on 13th December 2022

Abstract

Correction for ‘Characterizing the ligand-binding affinity toward SARS-CoV-2 Mpro via physics- and knowledge-based approaches’ by Son Tung Ngo et al., Phys. Chem. Chem. Phys., 2022, https://doi.org/10.1039/d2cp04476e.

The authors would like to make a correction to Fig. 8 in the published version of the article. The corrected figure is shown below.


	Fig. 1 Schematic illustration of the calculation of the binding free energy between SARS-CoV-2 Mpro and a ligand via the FEP approach.¹¹⁵ (A) The full-interaction state of a ligand with Mpro and solvation. (B) The noninteraction state of a ligand with Mpro and solvation. (C) The full-interaction state of a ligand with solvation. (D) The noninteraction state of a ligand with solvation. The solvent is not shown for clarity.

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.