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.
PDF
- Published Version
Available under License CC BY (Attribution). 1705Kb |
Official URL: https://edoc.unibas.ch/94416/
Downloads: Statistics Overview
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 |
Identification Number: |
|
edoc DOI: | |
Last Modified: | 08 May 2023 08:37 |
Deposited On: | 08 May 2023 08:37 |
Repository Staff Only: item control page