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111.
Danne Ashruba B. Choudhari Amit S. Sarkar Dhiman Sangshetti Jaiprakash N. Khedkar Vijay M. Shingate Bapurao B. 《Research on Chemical Intermediates》2018,44(10):6283-6310
Research on Chemical Intermediates - The synthesis of a new series of triazole-biscoumarin conjugates by using a molecular hybridization approach is described. The newly synthesized compounds... 相似文献
112.
Mark S. Friedrichs Peter Eastman Vishal Vaidyanathan Mike Houston Scott Legrand Adam L. Beberg Daniel L. Ensign Christopher M. Bruns Vijay S. Pande 《Journal of computational chemistry》2009,30(6):864-872
We describe a complete implementation of all‐atom protein molecular dynamics running entirely on a graphics processing unit (GPU), including all standard force field terms, integration, constraints, and implicit solvent. We discuss the design of our algorithms and important optimizations needed to fully take advantage of a GPU. We evaluate its performance, and show that it can be more than 700 times faster than a conventional implementation running on a single CPU core. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009 相似文献
113.
The surgical management of bilateral vocal cord paralysis has been performed through an endoscope in the past. The etiology of bilateral vocal cord paralysis is usually secondary to trauma; to secure an adequate airway, a tracheostomy is performed. Endoscopic laser arytenoidectomy offers a safe method of decannulating patients with maintenance of good voice quality and a rima glottidis of 4–6 mm posteriorly. Several wavelengths are available to carry out this procedure, and this article will focus on Nd:Yag laser scalpel applications. The advantage of this method is the preservation of good voice quality with an option of an external procedure, if the need arises. The laser application offers excellent hemostasis, and decreased edema and scar tissue formation. The results of our study on 10 patients appear encouraging and superior with respect to other available wavelengths. 相似文献
114.
We introduce a treatment of parametric estimation in which optimality of an estimator is measured in probability rather than in variance (the measure for which the strongest general results are known in statistics). Our motivation is
that the quality of an approximation algorithm is measured by the probability that it fails to approximate the desired quantity
within a set tolerance. We concentrate on the Gaussian distribution and show that the sample mean is the unique “best” estimator,
in probability, for the mean of a Gaussian distribution. We also extend this method to general penalty functions and to multidimensional
spherically symmetric Gaussians.
The algorithmic significance of studying the Gaussian distribution is established by showing that determining the average
matching size in a graph is #P-hard, and moreover approximating it reduces to estimating the mean of a random variable that (under some mild conditions)
has a distribution closely approximating a Gaussian. This random variable is (essentially) polynomial time samplable, thereby
yielding an FPRAS for the problem. 相似文献
115.
I. P. Jain Y. K. Vijay L. K. Malhotra Ashok Verma R. Chandra 《Hyperfine Interactions》1987,35(1-4):1045-1048
Depth Selective Conversion Electron Mössbauer Spectroscopy (DSCEMS) has become a very important surface science technique during the last one decade and attracted world wide interest specially because it gives more detailed knowledge of the properties and structure of the solid surfaces. The design and details of an ultra high vacuum cylindrical mirror analyser (CMA) for DSCEMS are described and illustrated. 相似文献
116.
Madhavan Narayanan Vijay R. Singh Goutham Kodali Katarina Moravcevic Robert J. Stanley 《Photochemistry and photobiology》2017,93(1):343-354
Reduced anionic flavin adenine dinucleotide (FADH?) is the critical cofactor in DNA photolyase (PL) for the repair of cyclobutane pyrimidine dimers (CPD) in UV‐damaged DNA. The initial step involves photoinduced electron transfer from *FADH? to the CPD. The adenine (Ade) moiety is nearly stacked with the flavin ring, an unusual conformation compared to other FAD‐dependent proteins. The role of this proximity has not been unequivocally elucidated. Some studies suggest that Ade is a radical intermediate, but others conclude that Ade modulates the electron transfer rate constant (kET) through superexchange. No study has succeeded in removing or modifying this Ade to test these hypotheses. Here, FAD analogs containing either an ethano‐ or etheno‐bridged Ade between the AN1 and AN6 atoms (e‐FAD and ε‐FAD, respectively) were used to reconstitute apo‐PL, giving e‐PL and ε‐PL respectively. The reconstitution yield of e‐PL was very poor, suggesting that the hydrophobicity of the ethano group prevented its uptake, while ε‐PL showed 50% reconstitution yield. The substrate binding constants for ε‐PL and rPL were identical. ε‐PL showed a 15% higher steady‐state repair yield compared to FAD‐reconstituted photolyase (rPL). The acceleration of repair in ε‐PL is discussed in terms of an ε‐Ade radical intermediate vs superexchange mechanism. 相似文献
117.
Pharmaceuticals, especially fluoroquinolone antibiotics, have received increasing global concern, due to their intensive use in the environment and potential harm to ecological system as well as human health. Degradation of antibiotics, such as oxidative degradation by metal oxides, often plays an important role in the elimination of antibiotics from the environment. The kinetics of oxidation of levofloxacin by water-soluble manganese dioxide has been studied in aqueous acidic medium at 25 °C temperature. The stoichiometry for the reaction indicates that the oxidation of 1 mol of levofloxacin requires 1 mol of manganese dioxide. The reaction is second order, that is first order with respect to manganese dioxide and levofloxacin. The rate of reaction increases with the increasing [H+] ion concentration. A probable reaction mechanism, in agreement with the observed kinetic results, has been proposed and discussed. The energy and enthalpy of activation have been calculated to be 30.54 and 28.07 kJ mol?1, respectively. 相似文献
118.
We describe an algorithm for computing nonbonded interactions with cutoffs on a graphics processing unit. We have incorporated it into OpenMM, a library for performing molecular simulations on high‐performance computer architectures. We benchmark it on a variety of systems including boxes of water molecules, proteins in explicit solvent, a lipid bilayer, and proteins with implicit solvent. The results demonstrate that its performance scales linearly with the number of atoms over a wide range of system sizes, while being significantly faster than other published algorithms. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 相似文献
119.
Haladhara Naik Guinyun Kim Ashok Goswami Sarbjit Singh Vijay Kumar Manchanda Devesh Raj Srinivasan Ganesan Young Do Oh Hee-Seock Lee Kyung Sook Kim Man-Woo Lee Moo-Hyun Cho In Soo Ko Won Namkung 《Journal of Radioanalytical and Nuclear Chemistry》2010,283(2):439-445
The mass–yield distributions of various fission products have been determined in the 50-, 60- and 70-MeV end point bremsstrahlung induced fission of natPb using off-line γ-ray spectrometric technique in the electron linac at Pohang Accelerator Laboratory, Korea. The mass–yield distributions are symmetric with average mass of 102.34, 102.25 and 102.03 and FWHM of 21, 22 and 23 mass unit, respectively. From the present data and literature data in the 50–85 MeV bremsstrahlung induced fission of 209Bi the following observations were obtained: (i) The average masses of the yield distributions in the 50–85 MeV bremsstrahlung induced fission of natPb and 209Bi are around 102.25 ± 0.25 and 103 ± 0.5, respectively. (ii) The FWHM of the mass–yield distributions increases from about 21 mass units at 50 MeV to 23 mass units at 70–85 MeV, which is explained from the point of increase in multi-chance fission probability with increasing excitation energy. (iii) Within the bremsstrahlung energy range of 50–85 MeV, the role of nuclear structure effect in the mass–yield distribution was observed in the photo-fission of 209Bi, whereas it was not seen in case of natPb. This may be due to the presence of so many isotopes in natPb unlike mono-isotopic 209Bi. 相似文献
120.
Modern graphics processing units (GPUs) are flexibly programmable and have peak computational throughput significantly faster than conventional CPUs. Herein, we describe the design and implementation of PAPER, an open‐source implementation of Gaussian molecular shape overlay for NVIDIA GPUs. We demonstrate one to two order‐of‐magnitude speedups on high‐end commodity GPU hardware relative to a reference CPU implementation of the shape overlay algorithm and speedups of over one order of magnitude relative to the commercial OpenEye ROCS package. In addition, we describe errors incurred by approximations used in common implementations of the algorithm. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010 相似文献