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31.
Density functional and molecular orbital theory calculations on models for cobalamin suggest that NO binds similarly to the Co(II) and Co(III) oxidation states. However, Co(III) can bind water far more strongly than Co(II) as a sixth ligand, so that the competition between water and NO complexation strongly favors water for Co(III) in the gas phase. Although the Co(II) oxidation state is found to bind water slightly more strongly than NO in the gas phase, the inclusion of solvation effects via the polarizeable continuum model makes NO binding more favorable. Thus, the experimentally observed ability of cob(II)alamin to bind NO in aqueous solution is the result of its weak complexation with water and the relatively poor solvation of NO. Calculated vibrational frequencies support the interpretation of the cob(II)alamin-NO complex as being cob(III)alamin-NO-, although the DFT calculations underestimate the degree of charge transfer in comparison to Hartree-Fock calculations. 相似文献
32.
Davraz Metin Koru Murat Bayrakçi Hilmi Cenk Yusufoğlu Yusuf Ipek Osman 《Journal of Thermal Analysis and Calorimetry》2020,142(4):1377-1386
Journal of Thermal Analysis and Calorimetry - The reduction of radiation heat transfer in VIPs is an important issue. In VIPs, the radiation heat transfer is reduced by the use of opacifier.... 相似文献
33.
In this paper we study general rotational surfaces in ${\mathbb{E}^4}$ whose meridian curves lie in two-dimensional planes. We firstly find all minimal general rotational surfaces by solving the differential equation that characterizes minimal general rotational surfaces. Then we determine all pseudo-umbilical general rotational surfaces in ${\mathbb{E}^4}$ . 相似文献
34.
Parallel machine scheduling is a popular research area due to its wide range of potential application areas. This paper focuses on the problem of scheduling n independent jobs to be processed on m identical parallel machines with the aim of minimizing the total tardiness of the jobs considering a job splitting property. It is assumed that a job can be split into sub-jobs and these sub-jobs can be processed independently on parallel machines. We present a mathematical model for this problem. The problem of total tardiness on identical parallel machines is NP-hard. Obtaining an optimal solution for this type of complex, large-sized problem in reasonable computational time by using an optimization solver is extremely difficult. We propose two meta-heuristics: Tabu search and simulated annealing. Computational results are compared on random generated problems with different sizes. 相似文献
35.
Nurettin Sahiner 《先进技术聚合物》2020,31(10):2152-2160
Here, a microgel of poly(L‐Lysine) (p(LL)) from an amino acid, L‐Lysine, was synthesized by microemulsion technique using AOT as surfactant in gasoline. The prepared p(LL) microgel was shown to be hydrolytically degradable at pH values of 5.4, 7.4, and 9 in phosphate buffer solution (PBS). The protonated p(LL) microgel was loaded with model drugs such as naproxen and riboflavin and found to release about 80% of loaded naproxen in 180 minutes and 70% of loaded riboflavin in about 120 minutes suggesting the potential of p(LL) microgels to act as fast drug delivery vehicles. Furthermore, p(LL) microgels were chemically modified with 1‐bromoethane (BE), 1‐bromooctane (BO), and 1‐bromoethylamine (BEA) to render antimicrobial capabilities. It was found that protonated p(LL) microgels had 29 ± 1 mm inhibition zone diameter for Pseudomonas aeruginosa ATCC 10145. Furthermore, minimum inhibition concentration (MIC) and minimum bactericidal concentration (MBC) values for Staphylococcus aureus ATCC 6538 were also calculated as 1 and 2.5 mg/mL concentrations, respectively, for protonated p(LL) microgels. 相似文献
36.
In this paper, a game-theoretic analysis for the resource allocation policies in fading multiple-access channels (MACs) in the presence of statistical quality of service (QoS) constraints in the form of limitations on the buffer length is performed. We employ effective capacity, which provides the maximum constant arrival rate that a given process can support while satisfying statistical buffer constraints, to measure the throughput for each user. We assume that the channel side information (CSI) is available at both the receiver and the transmitters, and the transmitters are selfish, rational with certain QoS and average power constraints. Without the aid of the receiver, we show that there is always a unique admissible Nash equilibrium of the noncooperative power control game, for which numerical results at low signal-to-noise ratios (SNRs) have been provided. The Nash equilibrium of the power control game is proved to be always inside the rate region where successive decoding techniques are used at the receiver. 相似文献
37.
Surface inactivation is a phenomenon that causes poor adhesion. A wood surface exposed to contaminants such as dust or atmospheric grime can experience surface inactivation. Inactivation mechanisms can reduce the attractive forces on the wood surface and lead to a decrease in wettability. Plasma treatment has been applied to recover inactivated wood surfaces for better adhesion and bonding. Plasma treatment technology is very simple and the cost is rather low. In addition, this treatment produces no environmental pollution. In this study, low pressure plasma treatment was applied to reactivate the surfaces of spruce wood for glue bonding and to increase wettability after a 9-year period of natural surface inactivation. Changes in contact angles, surface energy, surface colour and bonding strength of inactivated and oxygen plasma treated wood surfaces were studied. Wettability, bonding and other mechanical strength properties of plywood panels increased with the oxygen plasma treatment. 相似文献
38.
Biver T Eltugral N Pucci A Ruggeri G Schena A Secco F Venturini M 《Dalton transactions (Cambridge, England : 2003)》2011,40(16):4190-4199
Two new water-soluble gold nanoparticles (AO-TEG-Au and AO-PEG-Au NPs) are prepared and characterized. They are stabilized by thioalkylated oligoethylene glycols and functionalized with fluorescent Acridine Orange (AO) derivatives. Despite the different core sizes (11.8 and 3.9 nm respectively) and shell composition, they are both well dispersed and are stable in water, even if some self-aggregation is observed in the case of AO-TEG-Au NPs. However, AO-PEG-Au NPs show much lower emission efficiency with respect to AO-TEG-Au NPs. Spectrophotometric and spectrofluorometric experiments indicate that both types of nanoparticle are able to bind to calf thymus DNA, either by external binding or partial intercalation. Preliminary FACS flow cytometry tests seem to indicate that the AO-TEG-Au nanoparticle is able to cross the cell membrane where it is absorbed by Chinese hamster ovary (CHO) cells at the picomolar concentration level. 相似文献
39.
Serkan Çam İshak Bildirici Nurettin Mengeş Meltem Tan Ahmet Şener 《Journal of heterocyclic chemistry》2013,50(Z1):E211-E216
Some new pyrazole‐, chromone‐, or oxadiazole‐substituted 1H‐pyrazoles were obtained via 2,3‐furandiones. Also, we have presented their plausible mechanisms based on rearrangement; one of these rearrangements is Baker–Venkataraman. 相似文献
40.
Ozlem Erdas Cenk A. Andac A. Selen Gurkan‐Alp Ferda Nur Alpaslan Erdem Buyukbingol 《Journal of Chemometrics》2013,27(6):155-164
Analyses of known protein–ligand interactions play an important role in designing novel and efficient drugs, contributing to drug discovery and development. Recently, machine learning methods have proven useful in the design of novel drugs, which utilize intelligent techniques to predict the outcome of unknown protein–ligand interactions by learning from the physical and geometrical properties of known protein–ligand interactions. The aim of this study is to work through a specific example of a novel computational method, namely compressed images for affinity prediction (CIFAP), in which binding affinities for structurally related ligands in complexes with human checkpoint kinase 1 (CHK1) are predicted. The CIFAP algorithm presented here relates published pIC 50 values of 57 compounds, derived from a thienopyridine pharmacophore, in complexes with CHK1 to their two‐dimensional (2D) electrostatic potential images compressed in orthogonal dimensions. Patterns obtained from the 2D images are then used as inputs in regression and learning algorithms such as support vector regression (SVR) and adaptive neuro‐fuzzy inference system (ANFIS) methods to validate the experimental pIC 50 values. This study revealed that the 2D image pixels in the vicinity of bound ligand surfaces provide more relevant information to make correlations with the empirical pIC 50 values. As compared with ANFIS, SVR gave rise to the lowest root mean square errors and the greatest correlations, suggesting that SVR could be a plausible choice of machine learning methods in predicting binding affinities by CIFAP. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献