منابع مشابه
Topological characterization of HXO2 (X = Cl, Br, I) isomerization.
The isomerization reactions of HOOX --> HOXO --> HXO2 (X = Cl, Br, I) have been studied by using the density functional theory. The breakage and formation of the chemical bonds of the titled reactions have been discussed by the topological analysis method of electronic density. The calculated results show that there is a transitional structure of a three-membered ring on each of the isomerizati...
متن کاملProlyl isomerization
*Correspondence to: Alessandro A Sartori; Email: [email protected] Submitted: 06/18/13; Accepted: 06/20/13 http://dx.doi.org/10.4161/cc.26077 Comment on: Steger M, et al. Mol Cell 2013; 50:333-43; PMID:23623683; http://dx.doi.org/10.1016/j.molcel.2013.03.023 The repair of DNA double-strand breaks (DSBs) is highly complex. To maintain genome integrity and avoid tumorigenesis, cells choreograph...
متن کاملIsomerization of Silylallene
The isomerization of silylallene to seven of its isomers has been studied using ab initio molecular orbital theory. The energetics were obtained using quadratically convergent configuration interaction (QCISD(T)) with the 6-311G(d,p) basis set, at geometries optimized by second-order perturbation theory (MP2) with the 6-31G(d) basis set. Test calculations using multiconfiguration wave functions...
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The mechanism of binding of two antagonists, 3-q& nuclidinyl benzilate and IV-methyl-4-piperidinyl benzilate, to the muscarinic receptor was studied. The pseudo-first order rate constant of association showed a hyperbolic dependence on the concentration of the antagonist(s) indicating that the interaction involves two equilibria. The first binding equilibrium is reached rapidly and is character...
متن کاملReaction coordinates of biomolecular isomerization.
Transition path sampling has been applied to the molecular dynamics of the alanine dipeptide in vacuum and in aqueous solution. The analysis shows that more degrees of freedom than the traditional dihedral angles, phi and psi, are necessary to describe the reaction coordinates for isomerization of this molecule. In vacuum, an additional dihedral angle is identified as significant. In solution, ...
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ژورنال
عنوان ژورنال: YAKUGAKU ZASSHI
سال: 1960
ISSN: 0031-6903,1347-5231
DOI: 10.1248/yakushi1947.80.9_1202