BioinformaticsbioRxivPreprint
Molecular Dynamics and Water site bias docking method allows the identification of key amino acids in the Carbohydrate Recognition Domain of a viral protein
Marcelo Daniel Gamarra, M. Eugenia Dieterle, Juan I. Blanco Capurro…·Carlos Pablo Modenutti
The paper introduces a computational method combining molecular docking and dynamics simulations to identify key amino acids in a viral protein's Carbohydrate Recognition Domain, validated by in vitro experiments.
DOI 10.1101/2023.06.01.543333