【摘要】 目的通过构象搜索,得到Titin蛋白PEVK片段中PVAP基序的低能构象。方法利用分子力学随机构象搜索法和混合Monte Carlo方法,对Titin蛋白PEVK片段中的PVAP基序进行构象搜索。结果随机构象搜索得到的低能构象集中,PVAP的构象骨架分为折叠式和伸展式,其中以折叠式为优势构象;利用混合Monte Carlo方法得到的低能构象与随机构象搜索结果基本一致。结论在拉力作用下,PVAP的构象由折叠式转变成伸展式,使分子在宏观上表现为弹性,为解释其对Titin蛋白弹性的贡献提供了一定的理论依据。更多还原

【Abstract】 Objective To find out the preferred conformations of PVAP motif in PEVK segment of titin protein. Methods The conformational analysis was carried out by random search and hybrid Monte Carlo method. Results The sampled multiple conformations resulting from random search showed that there are two types of conformations,the folded ones and the extended ones.And the folded conformations are the preferred ones.The result from hybrid Monte Carlo method is in agreement with the former basically. Conclusions Under the action of tensile force,the folded to extended conformational conversion of PVAP may contribute to the elasticity of fitin protein.更多还原