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31.
The m6A‐RNA modification is a dynamic and reversible process, which has emerged as a new RNA code for the regulation of gene expression. The functional network of methyltransferases (writers), demethylases (erasers), and binding proteins (readers) modulate the level of m6A modification. Dysfunction of RNA methylation has been associated with various fundamental biological processes and human diseases. Herein, we briefly introduce an understanding‐enabled manipulation on m6A‐RNA modification with an emphasis on the use of small‐molecule intervention. 相似文献
32.
The three-photon absorption effect (3PA) of two novel symmetrical charge transfer fluorene-based molecules (abbreviated as BASF and BMOSF) has been determined by using a Q-switched Nd:YAG laser pumped with 38 ps pulses at 1064 nm in DMF. The measured 3PA cross-sections are 84 × 10−78 and 114 × 10−78 cm6 s2, respectively. The geometries and electronic excitations of these two molecules are systematically studied by PM3 and ZINDO/S methods. The relationships between 3PA cross-sections and intramolecular charge transfer are discussed micromechanically. The experimental and theoretical results have shown that the larger intramolecular charge transfer, which was characterized by the charge density difference between the ground state (S0) and the first excited state (S1), the greater enhancement of the 3PA cross-sections. 相似文献
33.
We present parallelization of a quantum-chemical tree-code for linear scaling computation of the Coulomb matrix. Equal time partition is used to load balance computation of the Coulomb matrix. Equal time partition is a measurement based algorithm for domain decomposition that exploits small variation of the density between self-consistent-field cycles to achieve load balance. Efficiency of the equal time partition is illustrated by several tests involving both finite and periodic systems. It is found that equal time partition is able to deliver 91%-98% efficiency with 128 processors in the most time consuming part of the Coulomb matrix calculation. The current parallel quantum chemical tree code is able to deliver 63%-81% overall efficiency on 128 processors with fine grained parallelism (less than two heavy atoms per processor). 相似文献
34.
35.
In a previous study we reported an efficient, accurate multiresolution solver for the Kohn-Sham self-consisitent field (KS-SCF) method for general polyatomic molecules. This study presents an efficient numerical algorithm to evalute Hartree-Fock (HF) exchange in the multiresolution SCF method to solve the HF equations. The algorithm employs fast integral convolution with the Poission kernel in the nonstandard form, screening the sparse multiwavelet representation to compute results of the integral operator only where required by the nonlocal exchange operator. Localized molecular obitals are used to attain near linear scaling. Results for atoms and molecules demonstrate reliable precision and speed. Calculations for small water clusters demonstrate a total cost to compute the HF exchange potential for all n(occ) occpuied MOs scaling as O(n(occ) (1.5)). 相似文献
36.
Zhenshan Jia Xiang Zhang Gaihong Zhang Shaohua Huang Hao Fang Xiangqing Hu Yuliang Li Prof. Liangbing Gan Prof. Shiwei Zhang Prof. Daoben Zhu Prof. 《化学:亚洲杂志》2007,2(2):290-300
The Cs‐symmetric fullerene chlorohydrin C60(Cl)(OH)(OOtBu)4 reacts with 4‐dimethylaminopyridine (DMAP) and 1,4‐diazabicyclo[2.2.2]octane (DABCO) to yield two isomers with the formula C60(O)(OOtBu)4 in good yields. These isomers differ with respect to the location of the epoxy functionality. The one from DMAP is Cs symmetric, whereas that from DABCO is C1 symmetric with the epoxy group on the central pentagon. Two different mechanisms are proposed to explain the chemoselectivity of these reactions. The reaction with DMAP involves single‐electron transfer as the key step; DMAP acts as the electron donor. A combination of an oxygen‐atom shift and SN2′′ processes (boomerang substitution) are responsible for the formation of isomer with DACBO. Various related reactions support the proposed mechanisms. The structures of new fullerene derivatives were determined by spectroscopy, single‐crystal X‐ray analysis, and chemical correlation experiments. 相似文献
37.
W. M. Lin C. R. Huang S. F. Gan H. Noller 《Reaction Kinetics and Catalysis Letters》1989,39(1):207-212
The distribution of components in the HG-1 ammonia catalyst promoted by rare earth oxide (successfully developed by the authors) was analyzed by electron microprobe photography. The results enable us to explain the effect of additives upon the activity as well as the remarkably high lifetime of catalyst.
HG-1, ( ) , . , .相似文献
38.
L. M. Gan C. H. Chew J. H. Lim K. C. Lee L. H. Gan 《Colloid and polymer science》1994,272(9):1082-1089
The polymerization of styrene in ternary microemulsions stabilized by the cationic surfactant tetradecyltrimethylammonium bromide was studied as a function of concentrations of water-soluble (potassium persulfate, KPS) and oil-soluble (AIBN) initiators. At a particular molar ratio of the initiators, similar maximum rates of polymerization can be achieved from using both types of the initiators. In addition, both initiated systems produced microlatexes with similar hydrodynamic radius, number of polymer particles, molecular weight of polystyrene and number of polymer chain per latex particle. But the dependencies of these latex parameters on concentrations of KPS and AIBN may not be the same. The polymerization mechanism appears to be similar, irrespective of using KPS or AIBN. It is discussed in terms of effective radicals produced for the polymerization. While the different dependencies of some latex parameters on concentrations of the initiators are attributed to the different efficiencies of the initiators in producing effective radicals. 相似文献
39.
Tonggang Jiu Yongjun Li Haiyang Gan Yuliang Li Huibiao Liu Shu Wang Weidong Zhou Chunru Wang Xiaofang Li Xiaofeng Liu Daoben Zhu 《Tetrahedron》2007,63(1):232-240
The oligo(p-phenylene vinylene)-porphyrin-oligo(p-phenylene vinylene) (P-OPVn, n=2, 4, where n is the number of phenyl rings) and the complex with Zn2+ based on P-OPVn were synthesized for investigating their photophysical properties via UV-vis, voltammetry, steady-state and time-resolved fluorescence spectra. In these molecules two OPV moieties as energy donors were linked to porphyrin center by virtue of Wittig reaction. The detailed studies of photophysical properties indicate that OPV group can act as an antenna unit for effective intramolecular energy transfer. 相似文献
40.
Schumm BA Koetke DS Adolphsen CE Alexander JP Averill D Barish BC Barklow T Barnett BA Blockus D Boyarski A Brabson B Breakstone A Bulos F Burchat PR Burke DL Cence RJ Chapman J Chmeissani M Cords D Coupal DP Dauncey P DeStaebler HC Dorfan JM Drell PS Drewer DC Durrett D Elia R Feldman GJ Field RC Ford WT Fordham C Frey R Fujino D Gan KK Gero E Gidal G Glanzman T Goldhaber G Gomez Cadenas JJ Gratta G Hanson G Harr R Harral B Harris FA Hayes K Hearty C Heusch CA Hildreth MD Himel T Hinshaw DA 《Physical review D: Particles and fields》1992,46(1):453-456