| |
original article |
Date |
Title |
Authors All Authors |
| 1 |
[GO] |
2026―Apr―03 |
Systematic Modeling of Covalent Inhibitors of SARS-CoV-2 Main Protease and Its Mutants |
Pan-Pan Chen, Ashim Nandi, Arieh Warshel |
| 2 |
[GO] |
2025―Jan―06 |
Mechanistic Insights into Nitrile and Alkyne Covalent Inhibitors of the SARS-CoV-2 Main Protease |
Ashim Nandi, Mojgan Asadi, Aoxuan Zhang, Zhen T. Chu, Arieh Warshel |
| 3 |
[GO] |
2024―Nov―27 |
Catalytic Mechanism of SARS-CoV-2 3-Chymotrypsin-Like Protease as Determined by Steady-State and Pre-Steady-State Kinetics |
Jiyun Zhu, Alexandria M. Kemp, Bala C. Chenna, Vivek Kumar, Andrew Rademacher, Sangho Yun, et al. (+2) Arthur Laganowsky, Thomas D. Meek |
| 4 |
[GO] |
2021―Dec―26 |
Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations |
Sergio Martí, Kemel Arafet, Alessio Lodola, Adrian J. Mulholland, Katarzyna Świderek, Vicent Moliner |
| 5 |
[GO] |
2021―Mar―25 |
Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Changes in the Reaction Mechanism |
Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón |
| 6 |
[GO] |
2020―Sep―28 |
Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale Methods |
Carlos A. Ramos-Guzmán, José Javier Ruiz-Pernía, Iñaki Tuñón |
| 7 |
[GO] |
2020―Apr―28 |
Comprehensive Insights into the Catalytic Mechanism of Middle East Respiratory Syndrome 3C-Like Protease and Severe Acute Respiratory Syndrome 3C-Like Protease |
Hao Wang, Shuai He, Weilong Deng, Ying Zhang, Guobang Li, Jixue Sun, et al. (+5) Wei Zhao, Yu Guo, Zheng Yin, Dongmei Li, Luqing Shang |
| 8 |
[GO] |
2020―Apr―03 |
ACS Catalysis in the Time of COVID-19 |
Christopher W. Jones |
