目的对抗肿瘤药物二乙基二氯化锡配合物（Et2SnCl2L）（L=phen，Pphen，DMphen and TMphen）1-4的电子结构和分子性质进行理论研究。方法在B3LYP／6—31G的水平上，采用量子化学密度泛函法进行计算。结果配合物Et2SnCl2（phen）通过两种方式与DNA结合，一是静电结合，可用静电作用能（Ee）表示氯原子和金属锡原子间的静电作用强度；二是插入结合，配合物的LUMO轨道的能量（εL）、插入配体的电荷（QL）以及插入配体的配位键长（Sn-N）等对配合物与DNA的作用有显著影响。结论对配合物的抗肿瘤活性进行了合理解释并设计了具有较高活性的新配合物5。
All-atom molecular simulations and two-dimensional nuclear overhauser effect spectrum have been used to study the conformations of carnosine in aqueous solution. Intramolecular distances, root-mean-square deviation, radius of gyration, and solvent-accessible surface are used to characterize the properties of the carnosine. Carnosine can shift between extended and folded states, but exists mostly in extended state in water. Its preference for extension in pure water has been proven by the 2D nuclear magnetic resonance （NMR） experiment. The NMR experimental results are consistent with the molecular dynamics simulations.
