Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'
2019
Vytautas Gapsys | Bert L de Groot
A recent molecular dynamics investigation into the stability of hemoglobin concluded that the unliganded protein is only stable in the T state when a solvent box is used in the simulations that is ten times larger than what is usually employed (El Hage et al., 2018). Here, we express three main concerns about that study. In addition, we find that with an order of magnitude more statistics, the reported box size dependence is not reproducible. Overall, no significant effects on the kinetics or thermodynamics of conformational transitions were observed.
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书目信息
eLife
卷
8
ISSN
2050-084X
出版者
eLife Sciences Publications Ltd
其它主题
Molecular dynamics; Box size
语言
英语
2024-12-12
DOAJ