作者
Tristan Cragnolini, Philippe Derreumaux, Samuela Pasquali
发表日期
2013/7/11
期刊
The Journal of Physical Chemistry B
卷号
117
期号
27
页码范围
8047-8060
出版商
American Chemical Society
简介
Although RNAs play many cellular functions, little is known about the dynamics and thermodynamics of these molecules. In principle, all-atom molecular dynamics simulations can investigate these issues, but with current computer facilities, these simulations have been limited to small RNAs and to short times. HiRe-RNA, a recently proposed high-resolution coarse-grained RNA that captures many geometric details such as base pairing and stacking, is able to fold RNA molecules to near-native structures in a short computational time. So far, it had been applied to simple hairpins, and here we present its application to duplexes of a couple dozen nucleotides and show how with replica exchange molecular dynamics (REMD) we can easily predict the correct double helix from a completely random configuration and study the dissociation curve. To show the versatility of our model, we present an application to a double …
引用总数
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学术搜索中的文章
T Cragnolini, P Derreumaux, S Pasquali - The Journal of Physical Chemistry B, 2013