Modellierung der Struktur und Dynamik von DNA jenseits atomarer Längen- und Zeitskalen

DNA的性质对其功能起着重要的作用。我们的项目旨在了解DNA对结合酶施加的机械力的反应。在计算机模拟中，覆盖大范围可能的时间尺度需要设计一个粗粒度模型的层次结构，以捕获不同时间窗口中的相关动态过程。缩放参数对于合理化结果和指导建模特别有价值。目前的项目旨在(i)创建不同长度尺度的DNA模型的层次结构，这些模型由系统的粗粒度程序连接，允许根据需要上下移动不同的水平，并以不同的分辨率模拟分子的不同部分，以及（ii）使用该模型系统地研究DNA对大到足以改变局部结构的力的动态响应。

The properties of DNA play an important role for its function. Our project aims at understanding the response of DNA to mechanical forces as they are exerted by binding enzymes. Covering in computer simulations the wide range of possible time scales requires the design of a hierarchy of coarse-grained models which capture the relevant dynamic processes in the different time windows. Scaling arguments are particularly valuable for rationalizing the results and guiding the modeling.The present project aims at (i) creating a hierarchy of DNA models on different length scales which are linked by a systematic coarse-graining procedure, allowing to move up and down the various levels as required and to simulate different parts of the molecule with different resolution, and (ii) using this model for a systematic study of the dynamic response of DNA to forces which are large enough to alter the local structure.