The role of the peripheral anionic site and cation-pie interactions in the ligand penetration of the human AChE gorge
Article Abstract:
The ligand (tetamethylammonium) recognition by the peripheral anionic site and its penetration of the human AChE gorge by using atomistic molecular dynamics simulation and the developed metadynamics method are studied. A simulation with the W286A mutant shows the fundamental role of the residue in anchoring the ligand at the peripheral anionic site of the enzyme and in positioning it prior to the gorge entrance.
Publication Name: Defense Today
Subject: Business
ISSN:
Year: 2005
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"Concerted" transition state, stepwise mechanism. Dynamics effects in C(super 2)-C(super 6) enyne allene cyclizations
Article Abstract:
A combination of kinetic isotope effects, theoretical calculations and dynamics trajectories were used to study the C(super 2)-C(super 6) (Schmittel)/ene cyclization of enyne-allenes. The isotope effect (k(sub CH3)/k(sub CD3)) was found to be approximately 1.43 for the cyclization of allenol acetate.
Publication Name: Defense Today
Subject: Business
ISSN:
Year: 2005
User Contributions:
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