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1.
Trilisa M. Perrine Rajat K. Chaudhuri Karl F. Freed 《International journal of quantum chemistry》2005,105(1):18-33
Simple and quadratic Padé resummation methods are applied to high‐order series from multireference many‐body perturbation theory (MR‐MBPT) calculations using various partitioning schemes (Møller–Plesset, Epstein–Nesbet, and forced degeneracy) to determine their efficacy in resumming slowly convergent or divergent series. The calculations are performed for the ground and low‐lying excited states of (i) CH2, (ii) BeH2 at three geometries, and (iii) Be, for which full configuration interaction (CI) calculations are available for comparison. The 49 perturbation series that are analyzed include those with oscillatory and monotonic divergence and convergence, including divergences that arise from either frontdoor or backdoor intruder states. Both the simple and quadratic Padé approximations are found to speed the convergence of slowly convergent or divergent series. However, the quadratic Padé method generally outperforms the simple Padé resummation. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
2.
Chaudhuri RK Freed KF Hose G Piecuch P Kowalski K Włoch M Chattopadhyay S Mukherjee D Rolik Z Szabados A Tóth G Surján PR 《The Journal of chemical physics》2005,122(13):134105
Tests have been made to benchmark and assess the relative accuracies of low-order multireference perturbation theories as compared to coupled cluster (CC) and full configuration interaction (FCI) methods. Test calculations include the ground and some excited states of the Be, H(2), BeH(2), CH(2), and SiH(2) systems. Comparisons with FCI and CC calculations show that in most cases the effective valence shell Hamiltonian (H(v)) method is more accurate than other low-order multireference perturbation theories, although none of the perturbative methods is as accurate as the CC approximations. We also briefly discuss some of the basic differences among the multireference perturbation theories considered in this work. 相似文献
3.
Dinabandhu Naskar Amrita RoyWilliam L. Seibel David E. Portlock 《Tetrahedron letters》2003,44(31):5819-5821
Tertiary aromatic amines can serve as amine substrates for the Petasis boronic acid-Mannich reaction, providing a practical synthetic route for the CC bond formation of α-(4-N,N-dialkylamino-2-alkyloxyphenyl)carboxylic acids. The scope and limitations of this method have been examined. 相似文献
4.
Navkiran Kaur Mansimran Khokhar Vaibhav Jain P. V. Bharatam Rajat Sandhir Rupinder Tewari 《Applied biochemistry and biotechnology》2013,171(2):417-436
Emergence of the multidrug-resistant pathogens has rendered the current therapies ineffective thereby, resulting in the need for new drugs and drug targets. The accumulating protein sequence data has initiated a drift from classical drug discovery protocols to structure-based drug designing. In the present study, in silico subtractive genomics approach was implemented to find a set of potential drug targets present in an opportunist bacterial pathogen, Acinetobacter baumannii (A. baumannii). Out of the 43 targets identified, further studies for protein model building and lead-inhibitor identification were carried out on two cell-essential targets, MurA and MurB enzymes (of A. baumannii designated as MurAAb and MurBAb) involved in the peptidoglycan biosynthesis pathway of bacteria. The homology model built for each of them was further refined and validated using various available programs like PROCHECK, Errat, ProSA energy plots, etc. Compounds showing activity against MurA and MurB enzymes of other organisms were collected from the literature and were docked into the active site of MurAAb and MurBAb enzymes. Three inhibitors namely, T6361, carbidopa, and aesculin, showed maximum Glide score, hydrogen bonding interactions with the key amino acid residues of both the enzymes and acceptable ADME properties. Furthermore, molecular dynamics simulation studies on MurAAb–T6361 and MurBAb–T6361 complexes suggested that the ligand has a high binding affinity with both the enzymes and the hydrogen bonding with the key residues were stable in the dynamic condition also. Therefore, these ligands have been propsed as dual inhibitors and promising lead compounds for the drug design against MurAAb and MurBAb enzymes. 相似文献
5.
This work contains largely afterthoughts, relating to the paper immediately preceding it. We correlate and interpret our contributions in that paper, relative to those of an earlier publication by Aspley, He and McCuan. We propose specific laboratory experiments, suggested by formal predictions of those two papers. 相似文献
6.
Ambarish Mondal Rajat K. Tripathy Parul Dutta Manas Kumar Santra Anvarhusein A. Isab Christopher W. Bielawski Hemanta K. Kisan Swapan K. Chandra Joydev Dinda 《应用有机金属化学》2019,33(1)
The syntheses, structures, and chemotherapeutic activities of Ag(I)‐, Au(I)‐, and Ru(II)‐complexes ligated to a novel N‐heterocyclic carbene ligand, 2‐(4‐nitrophenyl)imidazo[1,5‐a]pyridin‐2‐ylidene ( 1 ), are described. The corresponding complexes, [Ag( 1 )2][PF6], [Au( 1 )2][PF6] ( 3 ), and [Ru( 1 )(p‐cymene)Cl][PF6] ( 4 ), were prepared using convenient transmetallation chemistry and characterized using a range of spectroscopic and analytical techniques. X‐ray crystallography revealed that complexes 2 and 3 adopted linear structures whereas 4 exhibited a prototypical “piano‐stool”‐like geometry; the structural assignments were further supported by DFT calculations. A series of in vitro studies revealed that while the aforementioned Ag(I), Au(I) and Ru(II) complexes exhibited significant cytotoxicities against the human colon adenocarcinoma (HCT 116), lung cancer (A549), and breast cancer (MCF7) cell lines, the Ru derivative was most prominent. 相似文献
7.
Queueing Systems - We consider strategic arrivals to a FCFS service system that starts service at a fixed time and has to serve a fixed number of customers, for example, an airplane boarding... 相似文献
8.
For the first time, intensification of monooleoyl glycerol (MOG) synthesis has been investigated in an ultrasonic-infrared-wave (USIRW) promoted batch reactor. Esterification of octadecanoic acid (ODA) with glycerol (Gl) has been conducted [using Amberlyst 36 wet catalyst] in three different reactors, namely traditional batch reactor (TBR), infrared wave promoted batch reactor (IRWPBR), and USIRW-promoted batch reactor (USIRWPBR) to assess the relative efficacy. The energy-efficient USIRWPBR remarkably intensifies the ODA-Gl esterification as manifested through superior ODA conversion (92.5 ± 1.25%) compared to that achieved in IRWPBR (79.8 ± 1.2%) and TBR (36.39 ± 1.25%). The most favorable reaction condition for optimum ODA conversion and maximum MOG yield was identified through statistical optimization over a selected parametric range, namely 3-5 Gl/ODA mole ratio, 0.004-0.006 g/mL Amberlyst 36 catalyst concentration, 300-700 rpm impeller speed, and 333-353 K reaction temperature. The present study also reports the formulation and validation of an innovative reaction kinetics, that is, concurrent noncatalytic and heterogeneously catalyzed (CNCHC) reaction mechanism in addition to the conventional heterogeneous kinetic models (LH and Eley-Rideal mechanisms). Under combined USIRW, the CNCHC esterification mechanism could best describe ODA-Gl esterification (R2 = 0.98) compared to LH (R2 = 0.97) and Eley-Rideal (R2 = 0.88) mechanisms. The optimal product (MOG) was characterized by differential scanning calorimetry and thermogravimetric analysis to assess its crystallization property and thermal stability for possible application as plasticizer/fuel additives. 相似文献
9.
10.
Shuvankar Naskar Rweetuparna Guha Jens Müller 《Angewandte Chemie (International ed. in English)》2020,59(4):1397-1406
The incorporation of metal ions into nucleic acids by means of metal‐mediated base pairs represents a promising and prominent strategy for the site‐specific decoration of these self‐assembling supramolecules with metal‐based functionality. Over the past 20 years, numerous nucleoside surrogates have been introduced in this respect, broadening the metal scope by providing perfectly tailored metal‐binding sites. More recently, artificial nucleosides derived from natural purine or pyrimidine bases have moved into the focus of AgI‐mediated base pairing, due to their expected compatibility with regular Watson–Crick base pairs. This minireview summarizes these advances in metal‐mediated base pairing but also includes further recent progress in the field. Moreover, it addresses other aspects of metal‐modified nucleic acids, highlighting an expansion of the concept to metal‐mediated base triples (in triple helices and three‐way junctions) and metal‐mediated base tetrads (in quadruplexes). For all types of metal‐modified nucleic acids, proposed or accomplished applications are briefly mentioned, too. 相似文献