Department of Chemistry, University of Basel, Basel, Switzerland.
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, United States.
Elife. 2019 Jun 20;8:e45318. doi: 10.7554/eLife.45318.
We recently reported that molecular dynamics simulations for hemoglobin require a surprisingly large box size to stabilize the T(0) state relative to R(0), as observed in experiments (El Hage et al., 2018). Gapsys and de Groot have commented on this work but do not provide convincing evidence that the conclusions of El Hage et al., 2018 are incorrect. Here we respond to these concerns, argue that our original conclusions remain valid, and raise our own concerns about some of the results reported in the comment by Gapsys and de Groot that require clarification.
我们最近报道称，血红蛋白的分子动力学模拟需要一个非常大的盒子尺寸才能稳定 T(0)态，这与实验中观察到的 R(0)态相对比（El Hage 等人，2018 年）。Gapsys 和 de Groot 对这项工作发表了评论，但没有提供令人信服的证据表明 El Hage 等人的结论是不正确的（El Hage 等人，2018 年）。在这里，我们对这些担忧做出回应，认为我们最初的结论仍然有效，并对 Gapsys 和 de Groot 的评论中报告的一些结果提出了我们自己的担忧，这些结果需要澄清。
