Olsson Simon, Cavalli Andrea
Institute for Research in Biomedicine , Via Vincenzo Vela 6, CH-6500 Bellinzona, Ticino, Switzerland.
Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH-Hönggerberg , Vladimir-Prelog-Weg 2, CH-8093 Zürich, Zürich, Switzerland.
J Chem Theory Comput. 2015 Sep 8;11(9):3973-7. doi: 10.1021/acs.jctc.5b00579. Epub 2015 Aug 19.
Averaging across multiple replicas provides a straightforward and rigorous approach to employ averaged experimental data as restraints in molecular simulations. One significant practical obstacle is to optimally choose the number of replicas, N. Here, we describe a statistical method to estimate the intrinsic entropy-loss associated with modeling some data using N replicas, from an unbiased simulation. We discuss how having such a measure at hand may be used to assess N optimally.
对多个副本进行平均提供了一种直接且严格的方法，可将平均实验数据用作分子模拟中的约束条件。一个重大的实际障碍是如何最佳地选择副本数量N。在此，我们描述一种统计方法，用于从无偏模拟中估计与使用N个副本对某些数据进行建模相关的内在熵损失。我们讨论了手头有这样一种度量如何可用于最佳地评估N。
