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Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'

El Hage, Krystel and Hedin, Florent and Gupta, Prashant K. and Meuwly, Markus and Karplus, Martin. (2019) Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife, 8. e45318.

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Abstract

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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Further Journal Contribution
Publisher:eLife Sciences Publications
e-ISSN:2050-084X
Note:Publication type according to Uni Basel Research Database: Journal item
Language:English
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Last Modified:08 May 2023 08:37
Deposited On:08 May 2023 08:37

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