منابع مشابه
Control of Isomerization in Ensembles of Nonrigid Molecules based on Classical and Quantum-mechanical Models, LiCN
In this paper we report some investigations on the problem of controlling isomerization for small polyatomic non–rigid molecules, using the LiNC/LiCN system as an example. Two methods of control in the classical ensemble of LiNC/LiCN system are described and analyzed by performing computer simulations for the corresponding canonical ensemble. The first method is based on controlling the total e...
متن کاملValidation of electronic structure methods for isomerization reactions of large organic molecules.
In this work the ISOL24 database of isomerization energies of large organic molecules presented by Huenerbein et al. [Phys. Chem. Chem. Phys., 2010, 12, 6940] is updated, resulting in the new benchmark database called ISOL24/11, and this database is used to test 50 electronic model chemistries. To accomplish the update, the very expensive and highly accurate CCSD(T)-F12a/aug-cc-pVDZ method is f...
متن کاملCollective coordinates and an accompanying metric force in structural isomerization dynamics of molecules
Structural isomerization dynamics of threeand four-atom clusters of vanishing total angular momentum is studied in terms of internal coordinates of n-body systems on the basis of a gauge theory. The so-called principal-axis hyperspherical coordinates are employed effectively as collective variables for the study of isomerization reactions. It turns out that the non-Euclidean metric on the inter...
متن کاملIn vivo synergistic interaction of liposome-coencapsulated gentamicin and ceftazidime.
Antimicrobial agents may interact synergistically. But to ensure synergy in vivo, the drugs should both be present at the site of infection at sufficiently high concentrations for an adequate period of time. Coencapsulation of the drugs in a drug carrier may ensure parallel tissue distributions. Since liposomes localize preferentially at sites of infection, this mode of drug delivery could, in ...
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 کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Tetrahedron Letters
سال: 2015
ISSN: 0040-4039
DOI: 10.1016/j.tetlet.2014.11.106