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Molecular dynamics simulation of halogen bonding mimics experimental data for cathepsin L inhibition
Autor:
Leslie Saavedra-Rivas, Bruce K. Cassels, Cristian Celis-Barros, J. Cristian Salgado, Gerald Zapata-Torres
Publikováno v:
Journal of Computer-Aided Molecular Design. 29:37-46
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 was then used to simulate the int