Binding of Carbon Monoxide to Hemoglobin in an Oxygen Environment: Force Field Development for Molecular Dynamics.

ABSTRACT: Carbon monoxide (CO) is a byproduct of the incomplete combustion of carbon-based fuels, such as wood, coal, gasoline, or natural gas. As incomplete combustion in a fire accident or in an engine, massively produced CO leads to a serious life threat because CO competes with oxygen (O₂) binding to hemoglobin and makes people suffer from hypoxia. Although there is hyperbaric O₂ therapy for patients with CO poisoning, the nanoscale mechanism of CO dissociation in the O₂-rich environment is not completely understood. In this study, we construct the classical force field parameters compatible with the CHARMM for simulating the coordination interactions between hemoglobin, CO, and O₂, and use the force field to reveal the impact of O₂ on the b

SUBMITTER: Jiang M 

PROVIDER: S-EPMC11137813 | biostudies-literature | 2024 May

REPOSITORIES: biostudies-literature