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对于全原子分子动力学和核酸粗模拟的不对称周期性边界条件

Radek Erban1, Yuichi Togashi2,3

  • 1Mathematical Institute, University of Oxford, Radcliffe Observatory Quarter, Woodstock Road, Oxford OX2 6GG, U.K.

The journal of physical chemistry. B
|September 15, 2023
PubMed
概括

不对称的周期边界条件 (APBC) 通过沿链应用周期边界来实现长核酸的模拟. 这种方法准确地捕捉了生物聚合物的机械特性和溶剂行为,克服了传统模拟的局限性.

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