Cargando…
Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'
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 t...
Autores principales: | , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
eLife Sciences Publications, Ltd
2019
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6586459/ https://www.ncbi.nlm.nih.gov/pubmed/31219783 http://dx.doi.org/10.7554/eLife.45318 |
_version_ | 1783428896792772608 |
---|---|
author | El Hage, Krystel Hédin, Florent Gupta, Prashant K Meuwly, Markus Karplus, Martin |
author_facet | El Hage, Krystel Hédin, Florent Gupta, Prashant K Meuwly, Markus Karplus, Martin |
author_sort | El Hage, Krystel |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-6586459 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | eLife Sciences Publications, Ltd |
record_format | MEDLINE/PubMed |
spelling | pubmed-65864592019-06-21 Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' El Hage, Krystel Hédin, Florent Gupta, Prashant K Meuwly, Markus Karplus, Martin eLife Computational and Systems Biology 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. eLife Sciences Publications, Ltd 2019-06-20 /pmc/articles/PMC6586459/ /pubmed/31219783 http://dx.doi.org/10.7554/eLife.45318 Text en © 2019, El Hage et al http://creativecommons.org/licenses/by/4.0/ http://creativecommons.org/licenses/by/4.0/This article is distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use and redistribution provided that the original author and source are credited. |
spellingShingle | Computational and Systems Biology El Hage, Krystel Hédin, Florent Gupta, Prashant K Meuwly, Markus Karplus, Martin Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' |
title | Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' |
title_full | Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' |
title_fullStr | Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' |
title_full_unstemmed | Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' |
title_short | Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' |
title_sort | response to comment on 'valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' |
topic | Computational and Systems Biology |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6586459/ https://www.ncbi.nlm.nih.gov/pubmed/31219783 http://dx.doi.org/10.7554/eLife.45318 |
work_keys_str_mv | AT elhagekrystel responsetocommentonvalidmoleculardynamicssimulationsofhumanhemoglobinrequireasurprisinglylargeboxsize AT hedinflorent responsetocommentonvalidmoleculardynamicssimulationsofhumanhemoglobinrequireasurprisinglylargeboxsize AT guptaprashantk responsetocommentonvalidmoleculardynamicssimulationsofhumanhemoglobinrequireasurprisinglylargeboxsize AT meuwlymarkus responsetocommentonvalidmoleculardynamicssimulationsofhumanhemoglobinrequireasurprisinglylargeboxsize AT karplusmartin responsetocommentonvalidmoleculardynamicssimulationsofhumanhemoglobinrequireasurprisinglylargeboxsize |