Accurate Evaluation on the Interactions of SARS-CoV-2 with Its Receptor ACE2 and Antibodies CR3022/CB6*

The spread of the coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has become a global health crisis. binding affinity SARS-CoV-2 (in particular receptor domain, RBD) to its angiotensin converting enzyme 2 (ACE2) and antibodies is great importance in understanding infectivity COVID-19 evaluating candidate therapeutic for COVID-19. In this work, we propose new method based on molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) accurately calculate free energy RBD ACE2 antibodies. calculated -13.3 kcal/mol, that SARS-CoV -11.4 which agrees well with experimental result (-11.3 kcal/mol -10.1 respectively). Moreover, take two recently reported as example, RBD, also consistent findings. Further, within framework modified MM/PBSA, determine key residues main driving forces RBD/CB6 interaction computational alanine scanning method. present study offers computationally efficient numerically reliable evaluate other proteins, may stimulate development therapeutics against real applications.