Adsorbed molecules can modulate the behavior of magnesium (Mg) and Mg alloy in biomedical applications. The interaction regularity and mechanism of biomolecules (such as amino acids, dipeptides, and tripeptide) on a Mg(0001) surface, the influence of dipole correction, and the effects of alloying elements and electronic structure were investigated in this study using first-principles calculations. Specifically, the adsorption energy (E_ads) of functional groups (-NH₂, -COOH and -CN₃H₄), amino acids (arginine (Arg), glycine (Gly), and aspartic acid (Asp)), dipeptides (arginine–glycine (Arg-Gly), glycine–aspartic acid (Gly-Asp), and arginine–aspartic acid (Arg-Asp)), and arginine–glycine–aspartic acid (RGD) tripeptide were systematically calculated. Dipole correction slightly enhanced the interaction between molecules and Mg surfaces, but the E_ads trend remained unchanged. The addition of alloying elements improved the interaction of molecules and Mg-based alloy surfaces. This study will be of fundamental importance in understanding the interaction regularity of molecules on Mg and Mg-based alloy surfaces and provide possibilities for surface modification design of biomedical materials.

An asymmetric Meerwein–Ponndorf–Verley (MPV) reduction of glyoxylates was for the first time accomplished via an N,N′-dioxide/Y(OTf)₃ complex with aluminium alkoxide and molecular sieves (MSs) as crucial additives. A variety of optically active α-hydroxyesters were obtained with excellent results. A possible reaction mechanism was proposed based on the experiments.