Exploiting the potential of natural polyphenols as antivirals against monkeypox envelope protein F13 using machine learning and all-atoms MD simulations. - Madhusmita Rout; Sarbani Mishra; Suchanda Dey; Mahender Kumar Singh; Budheswar Dehury; Sanghamitra Pati (Comput. Biol. Medicine, 2023)

Classical molecular dynamics simulation identifies catechingallate as a promising antiviral polyphenol against MPOX palmitoylated surface protein. - Sarbani Mishra; Madhusmita Rout; Mahender Kumar Singh; Budheswar Dehury; Sanghamitra Pati (Comput. Biol. Chem., 2024)