Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease
Shunzhou Wan, Agastya P. Bhati, Alexander D. Wade, Dario Alfè, Peter V. Coveney · Molecular Systems Design & Engineering · 2021
. The predicted free energies are compared with experimental results wherever they are available and they are found to be in excellent agreement. Our study also provides detailed energetic insights into the nature of the associated drug-protein binding, in turn shedding light on the design and discovery of potential drugs.