Stambekova, Dana; O'Reilly, Robert J.(Chemical Data Collections, 2017-08-01)
Abstract Although the relative energies of the various tautomers of cytosine and 5-chlorocytosine have been studied in detail, little is known about the relative energies of the N-chlorinated isomers of cytosine. N-chlorination ...
Yertisbayeva, Aigerim; Salkenova, Zarina; Sembayeva, Aliya; O'Reilly, Robert J.(Chemical Data Collections, 2017-08-01)
Abstract In this study, the thermodynamics and barrier heights associated with the fragmentation reactions of a set of fifteen 1,4,2-oxaselenazoles into isoselenocyanates (molecules with promising anticancer activity) and ...
Garifullina, Ainash; Mahboob, Abdulla; O'Reilly, Robert J.(Chemical Data Collections, 2016-08-01)
Abstract We herein report a dataset of 28 homolytic C–Cl bond dissociation energies (BDEs) (to be known as the CCl28 dataset), obtained using the benchmark-quality W1w thermochemical protocol. This set contains chlorinated ...
Akhmetova, Nuriya; Kaliyeva, Laura; O'Reilly, Robert J.(Chemical Data Collections, 2016-11-01)
Abstract In this article, the performance of a wide range of conventional and double-hybrid DFT methods (in conjunction with Dunning basis sets of double-, triple- and quadruple-zeta quality), as well as a number of ...
Fruit growth depends on highly coordinated hormonal activities. The phytohormone gibberellin(GA) promotes growth by triggering degradation of the growth-repressing DELLA proteins; however, the extent to which such proteins ...
We introduce low-cost, tunable, hybrid SERS substrate of commercial gold nanoparticles on untreated aluminum foil (AuNPs@AlF). Two or three AuNP centrifugation/resuspension cycles are proven to be critical in the assay ...
Utepbergenov, Darkhan; Hennig, Paulina M.; Derewenda, Urszula; Artamonov, Mykhaylo V.; Somlyo, Avril V.; Derewenda, Zygmunt S.(PLoS One, 2016-10-01)
Ribosomal S6 kinases (RSK) play important roles in cell signaling through the mitogen-activated protein kinase (MAPK) pathway. Each of the four RSK isoforms (RSK1-4) is a single polypeptide chain containing two kinase ...
Balanay, Mannix P.; Choi, Kyu Seok; Lee, Sang Hee; Kim, Dong Hee(Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2017-02-15)
Two spiro-like organic dyes linked at the thiophene bridge (KS-11 and KS-12) together with the original rod-shaped D-π-A configuration (C1) were designed, synthesized, and characterized based on their electronic structure, ...
Khalimon, Andrey; Shaw, Bryan K.; Marwitz, Adam J. V.; Piers, Warren E.; Blackwellc, James M.; Parveza, Masood(2015)
A series of molecules capable of releasing of the strong organometallic Lewis acid B(C6F5)3 upon
exposure to 254 nm light have been developed. These photo Lewis acid generators (PhLAGs) can now
serve as photoinitiators ...
Khalimon, Andrey; Farhaa, Philip M.; Nikonov, Georgii I.(2015)
Imido–hydrido complexes (ArN)Mo(H)(Cl)(PMe3)3 (1) and (ArN)Mo(H)2(PMe3)3 (2) (Ar = 2,6-diisopropylphenyl)
catalyse a variety of hydroboration reactions, including the rare examples of addition of HBCat to
nitriles to ...
Khalimon, Andrey; McLeod, Nicolas A.; Ignatov, Stanislav K.; Okhapkin, Andrey I.; Kuzmina, Lyudmila G.; Howardd, Judith A. K.; Nikonov, Georgii I.(2014)
The bis(imido) complexes (tBuNv)2Mo(PMe3)(L) (L = PMe3, C2H4) react with up to three equivalents of
silane PhSiH3 to give the imido-bridged disilyl silyl Mo(VI) complex (tBuN){μ-tBuN(SiHPh)2}Mo(H)(SiH2Ph)-
(PMe3)2 (3) ...
Khalimon, Andrey; Farha, Philip; Kuzmina, Lyudmila G.; Nikonov, Georgii I.(2011)
The imido-hydrido complex (ArN)Mo(H)(Cl)(PMe3)3 catalyses
a variety of hydroboration reactions, including the first example
of catalytic addition of HBCat to nitriles to form the
bis(borylated) amines RCH2N(BCat)2. The ...
Artamonov, Mykhaylo; Momotani, Ko; Utepbergenov, Darkhan; Franke, Aaron; Khromov, Alexander; Derewenda, Zygmunt S.; Somlyo, Avril V.(2013)
In the canonical model of smooth muscle (SM) contraction, the contractile force is generated by phosphorylation of the myosin regulatory light chain (RLC20) by the myosin light chain kinase (MLCK). Moreover, phosphorylation ...
Fanning, Alan S.; Little, Brent P.; Rahner, Christoph; Utepbergenov, Darkhan; Walther, Zenta; Anderson, James M.(2006)
The proper cellular location and sealing of tight junctions is assumed to depend on scaffolding properties of ZO-1, a member of the MAGUK protein family. ZO-1 contains a conserved SH3-GUK module that is separated by a ...
Density functional theory (DFT) and time-dependent DFT calculations have been employed to model Zn meso-tetraphenylporphyrin (ZnTPP) complexes having different b-substituents, in order to design an efficient sensitizer for ...