ArticlePLoS computational biology2010
Spontaneous quaternary and tertiary T-R transitions of human hemoglobin in molecular dynamics simulation.
Article in PLoS computational biology, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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Who cites it
28 citing papers in PubMed, 71 citations in OpenAlex.
- Immersive virtual reality for teaching hemoglobin structure in preclinical medical biochemistry education: a mixed-methods study of student self-reported perceptions.BMC medical education · 2026Article
- Exploring the Hemoglobin T to R2 Path Using Gaussian Elastic Network Correlation Map Distance.Proteins · 2025Article
- Acoustic Droplet Vaporization Efficiency and Oxygen Scavenging in Whole Blood.Ultrasound in medicine & biology · 2025Article
- Evaluating sheep hemoglobins with MD simulations as an animal model for sickle cell disease.Scientific reports · 2024Article
- Atomic-Level View of the Functional Transition in Vertebrate Hemoglobins: The Case of Antarctic Fish Hbs.Journal of chemical information and modeling · 2022Article
- Analysis of Fluctuation in the Heme-Binding Pocket and Heme Distortion in Hemoglobin and Myoglobin.Life (Basel, Switzerland) · 2022Article
- Dynamics of camel and human hemoglobin revealed by molecular simulations.Scientific reports · 2022Article
- Article
- Methemoglobin formation in mutant hemoglobin α chains: electron transfer parameters and rates.Biophysical journal · 2021Article
- Quaternary Structure Transitions of Human Hemoglobin: An Atomic-Level View of the Functional Intermediate States.Journal of chemical information and modeling · 2021Article
- Effect of the abolition of intersubunit salt bridges on allosteric protein structural dynamics.Chemical science · 2021Article
- Identification of Allosteric Effects in Proteins by Elastic Network Models.Methods in molecular biology (Clifton, N.J.) · 2021Article
- Structure and function of crocodilian hemoglobins and allosteric regulation by chloride, ATP, and COAmerican journal of physiology. Regulatory, integrative and comparative physiology · 2020Article
- Article
- Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'.eLife · 2019Article
- Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size.eLife · 2018Article
- A non-equilibrium approach to allosteric communication.Philosophical transactions of the Royal Society of London. Series B, Biological sciences · 2018Review
- Article
- Tertiary and quaternary structural basis of oxygen affinity in human hemoglobin as revealed by multiscale simulations.Scientific reports · 2017Article
- Time-resolved observation of protein allosteric communication.Proceedings of the National Academy of Sciences of the United States of America · 2017Article
Corrections and comments
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Authors and funding
3 authors at 3 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present molecular dynamics simulations of unliganded human hemoglobin (Hb) A under physiological conditions, starting from the R, R2, and T state. The simulations were carried out with protonated and deprotonated HC3 histidines His(beta)146, and they sum up to a total length of 5.6 micros. We observe spontaneous and reproducible T-->R quaternary transitions of the Hb tetramer and tertiary transitions of the alpha and beta subunits, as detected from principal component projections, from an RMSD measure, and from rigid body rotation analysis. The simulations reveal a marked asymmetry between the alpha and beta subunits. Using the mutual information as correlation measure, we find that the beta subunits are substantially more strongly linked to the quaternary transition than the alpha subunits. In addition, the tertiary populations of the alpha and beta subunits differ substantially, with the beta subunits showing a tendency towards R, and the alpha subunits showing a tendency towards T. Based on the simulation results, we present a transition pathway for coupled quaternary and tertiary transitions between the R and T conformations of Hb.
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