Job description
Objectives:
Characterization of the structure-permeability relationship of macrocycles using molecular dynamics simulations and comparison with NMR data Development of novel conformation- and environment-dependent 3D descriptors based on the MD simulations Development and refinement of machine learning models for permeability prediction for macrocycles Secondments planned within the framework of the Doctoral Network :
Roche, Switzerland, C. Kroll: Experimental determination of PAMPA permeability coefficients for macrocyclic library U. Uppsala, Sweden, M. Erdelyi: Conformational studies by NMR experiments Bayer, Germany, D. Barber: Conformational sampling of macrocycles Preferred starting date : early .
Profile
Applicants should hold a M.Sc. in chemistry, computational...