F. Fratev

The R346K Mutation in the Mu Variant of SARS-CoV-2 Alter the Interactions with Monoclonal Antibodies from Class 2: A Free Energy of Perturbation Study

This study uses free energy of perturbation calculations to assess how the R346K mutation in the Mu SARS-CoV-2 variant affects binding to class 2 monoclonal antibodies.

The N501Y and K417N mutations in the spike protein of SARS-CoV-2 alter the interactions with both hACE2 and human derived antibody: A Free energy of perturbation study

This study uses free energy perturbation to analyze how N501Y and K417N mutations in SARS-CoV-2 spike protein affect interactions with hACE2 and an antibody, showing increased binding to ACE2 and decreased binding to the antibody.

Prediction of Accurate Binding Modes using Combination of classical and accelerated Molecular dynamics and Free Energy Perturbation Calculations: An Application to Toxicity Studies

The paper predicts accurate binding modes of PFCAs in PPARγ using combined docking, MD simulations, and FEP+ to improve toxicity studies.