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OALib Journal期刊
ISSN: 2333-9721
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迷向周期和方法在β-簮结构折褶模拟中的应用
DOI: 10.3969/j.issn.1671-7627.2006.01.008, PP. 34-40
Keywords: β-簮结构,分子动态模拟,肽折褶,溶剂化,迷向周期和,长程作用
Abstract:
采用新近提出的迷向周期和方法(ips),结合自导langevin动态模拟,模拟研究9余肽折褶成β簮结构的情况,表明了该结构与nmr观察到的基本一致,而ewald模拟由于是强烈的镜像相互作用会产生构型偏差,获得致密构型的几率增大,表明ips方法更适合于周期边界条件的模拟.
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