Browsing by Author "Saavedra Rivas, Leslie"
Now showing items 1-1 of 1
-
Molecular dynamics simulation of halogen bonding mimics experimental data for cathepsin L inhibition Celis Barros, Cristian; Saavedra Rivas, Leslie; Salgado Herrera, José Cristián; Cassels Niven, Bruce; Zapata Torres, Gerald (2015)A MD simulation protocol was developed to model halogen bonding in protein–ligand complexes by inclusion of a charged extra point to represent the anisotropic distribution of charge on the halogen atom. This protocol ...