A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats

Lorenzo Casalino; Carlos A. Ramos-Guzmán; Rommie E. Amaro; Carlos Simmerling; Alessio Lodola; Adrian J. Mulholland; Katarzyna Świderek; Vicent Moliner

doi:10.1021/acs.jpclett.4c03654

A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats

Lorenzo Casalino
, Carlos A. Ramos-Guzmán
, Rommie E. Amaro
, Carlos Simmerling
, Alessio Lodola
, Adrian J. Mulholland
, Katarzyna Świderek
, Vicent Moliner

Laufer Center for Physical and Quantitative Biology

University of California at San Diego
University of Bristol
University of Parma
Jaume I University

Research output: Contribution to journal › Review article › peer-review

6 Scopus citations

Abstract

Molecular simulations play important roles in understanding the lifecycle of the SARS-CoV-2 virus and contribute to the design and development of antiviral agents and diagnostic tests for COVID. Here, we discuss the insights that such simulations have provided and the challenges involved, focusing on the SARS-CoV-2 main protease (M^pro) and the spike glycoprotein. M^pro is the leading target for antivirals, while the spike glycoprotein is the target for vaccine design. Finally, we reflect on lessons from this pandemic for the simulation community. Data sharing initiatives and collaborations across the international research community contributed to advancing knowledge and should be built on to help in future pandemics and other global challenges such as antimicrobial resistance.

Original language	English
Pages (from-to)	3249-3263
Number of pages	15
Journal	Journal of Physical Chemistry Letters
Volume	16
Issue number	13
DOIs	https://doi.org/10.1021/acs.jpclett.4c03654
State	Published - Apr 3 2025

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title = "A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats",

abstract = "Molecular simulations play important roles in understanding the lifecycle of the SARS-CoV-2 virus and contribute to the design and development of antiviral agents and diagnostic tests for COVID. Here, we discuss the insights that such simulations have provided and the challenges involved, focusing on the SARS-CoV-2 main protease (Mpro) and the spike glycoprotein. Mpro is the leading target for antivirals, while the spike glycoprotein is the target for vaccine design. Finally, we reflect on lessons from this pandemic for the simulation community. Data sharing initiatives and collaborations across the international research community contributed to advancing knowledge and should be built on to help in future pandemics and other global challenges such as antimicrobial resistance.",

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AU - Casalino, Lorenzo

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AU - Amaro, Rommie E.

AU - Simmerling, Carlos

AU - Lodola, Alessio

AU - Mulholland, Adrian J.

AU - Świderek, Katarzyna

AU - Moliner, Vicent

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AB - Molecular simulations play important roles in understanding the lifecycle of the SARS-CoV-2 virus and contribute to the design and development of antiviral agents and diagnostic tests for COVID. Here, we discuss the insights that such simulations have provided and the challenges involved, focusing on the SARS-CoV-2 main protease (Mpro) and the spike glycoprotein. Mpro is the leading target for antivirals, while the spike glycoprotein is the target for vaccine design. Finally, we reflect on lessons from this pandemic for the simulation community. Data sharing initiatives and collaborations across the international research community contributed to advancing knowledge and should be built on to help in future pandemics and other global challenges such as antimicrobial resistance.

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A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats

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