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...
| প্রধান লেখক: | , , , , |
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| বিন্যাস: | প্রবন্ধ |
| ভাষা: | English |
| প্রকাশিত: |
eLife Sciences Publications Ltd
2019-06-01
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| মালা: | eLife |
| বিষয়গুলি: | |
| অনলাইন ব্যবহার করুন: | https://elifesciences.org/articles/45318 |
| _version_ | 1828380125466460160 |
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| author | Krystel El Hage Florent Hédin Prashant K Gupta Markus Meuwly Martin Karplus |
| author_facet | Krystel El Hage Florent Hédin Prashant K Gupta Markus Meuwly Martin Karplus |
| author_sort | Krystel El Hage |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-10T03:52:54Z |
| format | Article |
| id | doaj.art-cf0ccba87d8f4b51a0db52174f9675af |
| institution | Directory Open Access Journal |
| issn | 2050-084X |
| language | English |
| last_indexed | 2024-12-10T03:52:54Z |
| publishDate | 2019-06-01 |
| publisher | eLife Sciences Publications Ltd |
| record_format | Article |
| series | eLife |
| spelling | doaj.art-cf0ccba87d8f4b51a0db52174f9675af2022-12-22T02:03:13ZengeLife Sciences Publications LtdeLife2050-084X2019-06-01810.7554/eLife.45318Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'Krystel El Hage0https://orcid.org/0000-0003-4837-3888Florent Hédin1https://orcid.org/0000-0001-6341-7557Prashant K Gupta2https://orcid.org/0000-0002-4792-7538Markus Meuwly3https://orcid.org/0000-0001-7930-8806Martin Karplus4Department of Chemistry, University of Basel, Basel, SwitzerlandDepartment of Chemistry, University of Basel, Basel, SwitzerlandDepartment of Chemistry, University of Basel, Basel, SwitzerlandDepartment of Chemistry, University of Basel, Basel, SwitzerlandDepartment of Chemistry and Chemical Biology, Harvard University, Cambridge, United States; Laboratoire de Chimie Biophysique, ISIS, Université de Strasbourg, Strasbourg, FranceWe 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.https://elifesciences.org/articles/45318hemoglobinmolecular dynamicshydrophobic effectbox size |
| spellingShingle | Krystel El Hage Florent Hédin Prashant K Gupta Markus Meuwly Martin Karplus Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' eLife hemoglobin molecular dynamics hydrophobic effect 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 | hemoglobin molecular dynamics hydrophobic effect box size |
| url | https://elifesciences.org/articles/45318 |
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