Oxime-induced reactivation of sarin-inhibited AChE: A theoretical mechanisms study

Article Abstract:

Density functional theory (DFT) is used to investigate the formoximate-induced reactivation patterns of the sarin-acetylcholinesterase (AChE) adduct and the corresponding reaction mechanism. The reaction energy barriers are low enough for the reaction to easily occur in solvent, suggesting that oximate anion is an efficient antidote reagent for sarin-inhibited AChE.

Usage

---

Phosphorylation mechanisms of sarin and acetylcholinesterase: A model DFT study

Article Abstract:

Potential energy surfaces for the phosphonylation of sarin and acetylcholinesterase were theoretically studied. The obtained results show that the phosphonylation process involves a two-step addition-elimination mechanism, with the first step being the rate-determining step, while by comparison, the ensuing steps are vary rapid.

Phosphorylation, Chemical reactions

---

Hydrogen-bonding interactions in the binding of loop 1 of fasciculin 2 to Torpedo californica acetylcholinesterase: A density functional theory study

Article Abstract:

A study on the interactions of model complexes at the interface between loop 1 of fasciculin 2 (Fas2) and acetylcholinesterase (AChE) are theoretically presented. The energy decomposition results suggest that the electrostatic term is the major component of the entire interaction energy.

Analysis, Hydrogen bonding, Hydrogen bonds

Similar abstracts:

• Abstracts: Functionalization of carbon nanotubes with Vaska's complex: A theoretical approach. Coordination and haptotropic rearrangement of Cr(CO)3 on (n,0) nanotube sidewalls: a dynamical density functional study
• Abstracts: Specific solvation effects on structures and properties of isocytosine-cytosine complexes: a theoretical ab initio study
• Abstracts: Oxidation of nitrided Si(100) by gaseous atomic and molecular oxygen. Thermal oxidation of porous silicon: study on reaction kinetics
• Abstracts: Ammonia selective oxidation on Pt(100) sites in an alkaline medium. Structure and properties of alkylammonium monolayers self-assembled on montmorillonite platelets
• Abstracts: Formation of size-selected Ni/NiO core-shell particles by pulsed laser ablation. Magnetic properties of monodispersed Ni/NiO core-shell nanoparticles

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.