非键相互作用对于生物体系中的分子识别和结合过程起着关键作用。然而,传统的方法并不能在残基水平自动批量计算非键相互作用。近年来,已经发展了一些方法和工具进行非键相互作用的计算分析。该文研究发展了一种可以自动计算残基间非键相互作用的方法,即用Perl脚本调用Discovery Studio 2.0(DS 2.0,Accelrys Inc.)底层模块中的非键相互作用协议,实现了直接利用命令行批量计算非键相互作用能量,而无需通过DS2.0的图形界面。该方法扩展了DS2.0的计算模块,并于近期运用到了复合结构的研究分析中。
Studies on social isolation have provided evidence for an enhanced anxiety-like phenotype, depressive-like symptoms and higher levels of 22-kHz ultrasonic vocalizations (USVs); whereas sexual experience could induce significant changes in affective states, decrease anxiety-and depressive-like responses. However, the behavioral and emotional alterations in male rats exposed to isolation after sexual experience remain poorly understood. Therefore, the present study examined anxiety-and depressive-like parameters, as well as USV emissions in male rats isolated for 1, 2, or 7 d following 1-week sexual (male-female paired housing) or social (male-male paired housing) interaction. Isolation for 1 d resulted in increased depressive-like symptoms, and 2-d isolation induced elevated anxiety-like behavior in sexually inexperienced rats, while rats with sexual experience exhibited comparable levels of emotionality at each isolation time. Moreover, isolated rats without sexual experience emitted less 22-and 50-kHz USVs, but sexually experienced rats exhibited similar affective states compared with control ones. These results suggested that prior sexual experience could have a modulatory effect on experimental rat emotional responses to isolation.
WEN Fei1,2 & XU Lin1,3 1 Laboratory of Learning and Memory and Key Laboratory of Animal Models and Human Disease Mechanisms, Kunming Institute of Zoology, the Chinese Academy of Sciences, Kunming 650223, China
