再看生物分子的正则采样--基于交换模拟
A Second Look at Canonical Sampling of Biomolecules using Replica Exchange Simulation
摘要：
由于对基于温度的采样方法（如副本交换）的兴趣越来越大，本文旨在进行一些观察，并提出一些我们在文献中尚未充分解决的潜在重要问题。主要是，我们希望提请注意的限制，最大的速度从温度为基础的方法预期，也注意到需要仔细量化的采样效率。由于可能需要进行长期研究来解决这些问题，我们认为将其提请更广泛的社会关注是有益的。这里对\emph{we are strictly concerned with canonical sampling at a fixed temperature,}和\emph{not}进行构象搜索。
英文摘要：
Because of growing interest in temperature-based sampling methods like replica exchange, this note aims to make some observations and raise some potentially important questions which we have not seen addressed sufficiently in the literature. Mainly, we wish to call attention to limits on the maximum speed-up to be expected from temperature-based methods, and also note the need for careful quantification of sampling efficiency. Because potentially lengthy studies may be necessary to address these issues, we felt it would be useful to bring them to the attention of the broader community. Here \emph{we are strictly concerned with canonical sampling at a fixed temperature,} and \emph{not} with conformational search.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
