Ontology highlight
ABSTRACT:
SUBMITTER: Gupta PK
PROVIDER: S-EPMC4760971 | biostudies-literature | 2016 Jan
REPOSITORIES: biostudies-literature
Gupta Prashant Kumar PK Meuwly Markus M
Structural dynamics (Melville, N.Y.) 20160101 1
The structural dynamics of dimeric hemoglobin (HbI) from Scapharca inaequivalvis in different ligand-binding states is studied from atomistic simulations on the μs time scale. The intermediates are between the fully ligand-bound (R) and ligand-free (T) states. Tertiary structural changes, such as rotation of the side chain of Phe97, breaking of the Lys96-heme salt bridge, and the Fe-Fe separation, are characterized and the water dynamics along the R-T transition is analyzed. All these properties ...[more]