| Literature DB >> 31219783 |
Krystel El Hage1, Florent Hédin1, Prashant K Gupta1, Markus Meuwly1, Martin Karplus2,3.
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.Entities:
Keywords: box size; computational biology; hemoglobin; hydrophobic effect; molecular biophysics; molecular dynamics; none; structural biology; systems biology
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Year: 2019 PMID: 31219783 PMCID: PMC6586459 DOI: 10.7554/eLife.45318
Source DB: PubMed Journal: Elife ISSN: 2050-084X Impact factor: 8.140