ArticleBiophysical journal2012
An atomistic view on human hemoglobin carbon monoxide migration processes.
Article in Biophysical journal, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- Detection of Putative Ligand Dissociation Pathways in Proteins Using Site-Identification by Ligand Competitive Saturation.Journal of chemical information and modeling · 2025Article
- Ordered Motions in the Nitric-Oxide Dioxygenase Mechanism of Flavohemoglobin and Assorted Globins with Tightly Coupled Reductases.Advances in experimental medicine and biology · 2023Article
- Dynamics of camel and human hemoglobin revealed by molecular simulations.Scientific reports · 2022Article
- Towards understanding non-equivalence of α and β subunits within human hemoglobin in conformational relaxation and molecular oxygen rebinding.Chemical science · 2021Article
- Screening of world approved drugs against highly dynamical spike glycoprotein of SARS-CoV-2 using CaverDock and machine learning.Computational and structural biotechnology journal · 2021Article
- Direct observation of ligand migration within human hemoglobin at work.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
- GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm.International journal of molecular sciences · 2019Article
- Fast Screening of Inhibitor Binding/Unbinding Using Novel Software Tool CaverDock.Frontiers in chemistry · 2019Article
- Dynamics based clustering of globin family members.PloS one · 2018Article
- The ins and outs of vanillyl alcohol oxidase: Identification of ligand migration paths.PLoS computational biology · 2017Article
- Tertiary and quaternary structural basis of oxygen affinity in human hemoglobin as revealed by multiscale simulations.Scientific reports · 2017Article
- Structural and Mechanistic Insights into Hemoglobin-catalyzed Hydrogen Sulfide Oxidation and the Fate of Polysulfide Products.The Journal of biological chemistry · 2017Article
- Clustering and percolation in protein loop structures.BMC structural biology · 2015Article
- Steroid hydroxylation by basidiomycete peroxygenases: a combined experimental and computational study.Applied and environmental microbiology · 2015Article
- Visualizing phosphodiester-bond hydrolysis by an endonuclease.Nature structural & molecular biology · 2015Article
- Differential control of heme reactivity in alpha and beta subunits of hemoglobin: a combined Raman spectroscopic and computational study.Journal of the American Chemical Society · 2014Article
- A model for the flexibility of the distal histidine in dehaloperoxidase-hemoglobin A based on X-ray crystal structures of the carbon monoxide adduct.Biochemistry · 2014Article
- Real-time tracking of CO migration and binding in the α and β subunits of human hemoglobin via 150-ps time-resolved Laue crystallography.Chemical physics · 2013Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A significant amount of work has been devoted to obtaining a detailed atomistic knowledge of the human hemoglobin mechanism. Despite this impressive research, to date, the ligand diffusion processes remain unclear and controversial. Using recently developed computational techniques, PELE, we are capable of addressing the ligand migration processes. First, the methodology was tested on myoglobin's CO migration, and the results were compared with the wealth of theoretical and experimental studies. Then, we explored both hemoglobin tense and relaxed states and identified the differences between the α-and β-subunits. Our results indicate that the proximal site, equivalent to the Xe1 cavity in myoglobin, is never visited. Furthermore, strategically positioned residues alter the diffusion processes within hemoglobin's subunits and suggest that multiple pathways exist, especially diversified in the α-globins. A significant dependency of the ligand dynamics on the tertiary structure is also observed.
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