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We present an atomistic study carried out using density functional calculations including structural relaxations and Car–Parrinello Molecular Dynamics (CPMD) simulations, aiming to investigate the structures of phenylalanine-copper (II) ([Phe-Cu]²⁺) complexes and their micro-solvation processes. The structures of the [Phe-Cu]²⁺ complex with up to four water molecules are optimized using the B3LYP/6-311++G** model in gas phase to identify the lowest energy structures at each degree of solvation (n = 0–4). It is found that the phenylalanine appears to be in the neutral form in isolated and mono-hydrated complexes, but in the zwitterionic form in other hydrated complexes (with n ≥ 2). The most stable structures of the complexes suggest that the Cu²⁺–π interactions are not dominant in the [Phe-Cu]²⁺ complexes. The present CPMD simulations of the lowest energy micro-hydrated [Phe-Cu]²⁺ complexes also …