Investigation of the binding mode of a novel cruzain inhibitor by docking, molecular dynamics, ab initio and MM/PBSA calculations.
Luan Carvalho MartinsPedro Henrique Monteiro TorresRenata Barbosa de OliveiraPedro Geraldo PascuttiElio A. CinoRafaela Salgado FerreiraPublished in: J. Comput. Aided Mol. Des. (2018)