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PubMed Publications| Keyword search (4,163 papers available) |  |
"Maria S Shadrina" Authored Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | Quaternary-Linked Changes in Structure and Dynamics That Modulate O2 Migration within Hemoglobin's Gas Diffusion Tunnels | Maria S Shadrina | 26226318 CERMM |
| 2 | O2 and Water Migration Pathways between the Solvent and Heme Pockets of Hemoglobin with Open and Closed Conformations of the Distal HisE7 | Maria S Shadrina | 26226401 CERMM |
| 3 | Benchmarking Rapid TLES Simulations of Gas Diffusion in Proteins: Mapping O2 Migration and Escape in Myoglobin as a Case Study | Maria S Shadrina | 26938707 CHEMBIOCHEM |
| Title: | Quaternary-Linked Changes in Structure and Dynamics That Modulate O2 Migration within Hemoglobin's Gas Diffusion Tunnels | ||||
| Authors: | Maria S Shadrina | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/26226318/ | ||||
| DOI: | 10.1021/acs.biochem.5b00368 | ||||
| Publication: | Biochemistry | ||||
| Keywords: | |||||
| PMID: | 26226318 | Category: | Date Added: | 2015-07-31 | |
| Dept Affiliation: |
CERMM
1 Department of Chemistry and Biochemistry, Centre for Research in Molecular Modeling and PROTEO, Concordia University , Montreal, Quebec H4B 1R6, Canada. |
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Description: |
Atomistic molecular dynamics simulations of diffusion of O2 from the hemes to the external solvent in the a- and ß-subunits of the human hemoglobin (HbA) tetramer reveal transient gas tunnels that are not seen in crystal structures. We find here that the tunnel topology, which encompasses the reported experimental Xe binding cavities, is identical in HbA's T, R, and R2 quaternary states. However, the O2 population in the cavities and the preferred O2 escape portals vary significantly with... |
