These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: A QM/MM study of proton transport pathways in a [NiFe] hydrogenase.
    Author: Fdez Galván I, Volbeda A, Fontecilla-Camps JC, Field MJ.
    Journal: Proteins; 2008 Oct; 73(1):195-203. PubMed ID: 18412257.
    Abstract:
    A theoretical QM/MM study of the [NiFe] hydrogenase from Desulfovibrio fructosovorans has been performed to investigate possible routes of proton transfer between the active site and the protein surface. We obtained the minimum energy paths, with a modified version of the nudged elastic band method, for a set of proposed pathways. The calculations were carried out for the crystallographic structure and for several structures of the protein obtained from a molecular dynamics simulation. The results show one of the studied pathways to be preferred for transport from the active site to the surface, but the preference is not so strong when transport occurs in the opposite direction.
    [Abstract] [Full Text] [Related] [New Search]