CPMD simulation of Cu2+ -- phenylalanine complex under micro-solvated environment

Aravindhan Ganesan, Jens Dreyer, Feng Wang +2

The study combines DFT calculations and CPMD simulations to investigate the structures of phenylalanine-copper (II) ([Phe-Cu]2+) complexes and the micro-solvation processes. ....It…