Molecular orbital study of the interaction between MgATP and the myosin motor domain: the highest occupied molecular orbitals indicate the reaction site of ATP hydrolysis
Article Abstract:
The X-ray crystal structure of the myosin motor domain bound to the stable Mg-adenosine triphosphate (MgATP) analogue MgADP-BeFx was used to construct a model structure of MgATP and the surrounding portion of myosin with the addition of hydrogen atoms and the replacement of beryllium with phosphorus and fluorine with oxygen. The highest occupied molecular orbitals indicated that the reaction site of the ATP hydrolysis was the nonbridging gamma-phosphoryl oxygen atoms based on the analysis of the electronic states of the model structure.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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A singlet-RISM theory for solid/liquid interfaces part I: uncharged walls
Article Abstract:
A novel integral equation method is described for calculating fluid structure in the vicinity of a plane impenetrable wall, which is based on the reference site interaction model (RISM) equation. Wall-fluid site density distributions, charge density, field and potential profiles are calculated for pure water and aqueous electrolyte solutions with varying concentrations adjacent to an uncharged soft wall.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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