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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: | Benchmarking Rapid TLES Simulations of Gas Diffusion in Proteins: Mapping O2 Migration and Escape in Myoglobin as a Case Study | ||||
| Authors: | Maria S Shadrina | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/26938707/ | ||||
| DOI: | 10.1021/acs.jctc.5b01132 | ||||
| Publication: | Journal of chemical theory and computation | ||||
| Keywords: | |||||
| PMID: | 26938707 | Category: | Date Added: | 2016-03-04 | |
| Dept Affiliation: |
CHEMBIOCHEM
1 Centre for Research in Molecular Modeling (CERMM) and Department of Chemistry and Biochemistry, Concordia University , 7141 Sherbrooke Street West, Montréal, Québec, Canada H4B 1R6. |
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Description: |
Standard molecular dynamics (MD) simulations of gas diffusion consume considerable computational time and resources even for small proteins. To combat this, temperature-controlled locally enhanced sampling (TLES) examines multiple diffusion trajectories per simulation by accommodating multiple noninteracting copies of a gas molecule that diffuse independently, while the protein and water molecules experience an average interaction from all copies. Furthermore, gas migration within a protein... |
