Ontology highlight
ABSTRACT:
SUBMITTER: Henry ER
PROVIDER: S-EPMC397485 | biostudies-other | 1985 Apr
REPOSITORIES: biostudies-other
Proceedings of the National Academy of Sciences of the United States of America 19850401 7
A molecular dynamics simulation of the photodissociation of carbon monoxide from the alpha subunit of hemoglobin is described. To initiate photodissociation, trajectories of the liganded molecule were interrupted, the iron-carbon monoxide bond was broken, and the parameters of the iron-nitrogen bonds were simultaneously altered to produce a deoxyheme conformation. Heme potential functions were used that reproduce the energies and forces for the iron out-of-plane motion obtained from quantum mech ...[more]