ß-lactam enzyme antibiotic is one of the most effective chemotherapy medicine in treating bacteria infection. Inhibitor of metal 2-lactam enzyme is an important topic in clinical medical science during the historic development of antibiotics in the past sixty years since the discovery of penicillin. The most common resistance mechanism is to hydrolysis the enzyme of these antibiotics, known as ß-lactam enzyme. Metal ß-lactam enzyme has a very rare wide substrate surface, which can prohibit the movement of bicyclic ß-lactam antibiotics. The research focus in medical science is concentrated on ß-lactam enzyme’s structure and inhibitor design.

In my own work, an important protein system, named as metal ß-lactam enzyme of arc-shaped stem fungus, is investigated theoretically. The three-dimensional structure of metal ß-lactam enzyme of arc-shaped stem fungus is obtained by means of homology modeling and molecular dynamics simulation. Additionally, active sites have been predicted according to the catalysis mechanism of metal ß-lactam enzyme of arc-shaped stem fungus. Finally, our computed results are compared with previous reports of relevance. The differences have been analyzed and discussed.

In this work, a new kind of fullerene solid is constructed using carbon cluster C50 with D5h symmetry. It is found that this solid is softer than the diamond through the comparision of bulk modulus. This new type of semiconductor has the indirect band gap of 0.338 eV. The stability of this solid is further confirmed by the phonon spectra calculation, which indicates that it is a new metastable configuration of carbon. After doping nitrogen atoms into this stable solid, we find that the N-doped system still remains to be the semiconductor, the band gap of which increases to 0.469 eV. The formation energy of the N-doped system is -1.090 eV/cage. Moreover, the lattice parameters of this N-doped system differ little from those of the undoped C50 system, which means that the doped system and the undoped C50 system can connect along some crystal orientations, forming the semiconductor heterojunction.