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

Krystel E.L. Hage, Florent Hédin, Prashant K. Gupta, Markus Meuwly, Martin Karplus

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

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.

Original languageEnglish
Article numbere45318
JournaleLife
Volume8
DOIs
StatePublished - 20 Jun 2019
Externally publishedYes

Bibliographical note

Publisher Copyright:
© El Hage et al.

Funding

Swiss National Science Foundation 200021-117810 Markus Meuwly; Swiss National Science Foundation NCCR MUST Markus Meuwly; CHARMM Developent Project Martin Karplus.

FundersFunder number
Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

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