再现性
极限(数学)
集合(抽象数据类型)
能量(信号处理)
质量(理念)
计算机科学
工作(物理)
统计物理学
采样(信号处理)
统计
工程类
数学
物理
机械工程
量子力学
数学分析
程序设计语言
滤波器(信号处理)
计算机视觉
作者
Miroslav Suruzhon,Marley L. Samways,Jonathan W. Essex
出处
期刊:American Chemical Society eBooks
[American Chemical Society]
日期:2021-11-19
卷期号:: 109-125
标识
DOI:10.1021/bk-2021-1397.ch004
摘要
Whilst the quality of force fields and sampling methodologies has improved significantly over the years, along with the accessible lengths of simulations, there still remain a number of factors which limit the reproducibility of relative binding free energy calculations. In this chapter, we discuss a number of the choices affecting the ability of independent research teams to obtain statistically equivalent results for a given free energy calculation, and also those factors which affect the precision of a given set of calculations. We also discuss some of the published methods which are able to resolve or minimize these issues, and suggest future directions as to how researchers can maximize the reproducibility of their work.
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