排序方式: 共有74条查询结果,搜索用时 15 毫秒
11.
12.
Constantinos V. Chrysikopoulos Vasiliki I. Syngouna Ioanna A. Vasiliadou Vasileios E. Katzourakis 《Transport in Porous Media》2012,94(3):617-642
This study is focused on the transport of Pseudomonas (P.) putida bacterial cells in a 3-D model aquifer. The pilot-scale aquifer consisted of a rectangular glass tank with internal dimensions: 120?cm length, 48?cm width, and 50?cm height, carefully packed with well-characterized quartz sand. The P. putida decay was adequately represented by a first-order model. Transport experiments with a conservative tracer and P. putida were conducted to characterize the aquifer and to investigate the bacterial behavior during transport in water saturated porous media. A 3-D, finite-difference numerical model for bacterial transport in saturated, homogeneous porous media was developed and was used to successfully fit the experimental data. Furthermore, theoretical interaction energy calculations suggested that the extended-DLVO theory seems to predict bacteria attachment onto the aquifer sand better than the classical DLVO theory. 相似文献
13.
Mouchlis VD Michopoulou V Constantinou-Kokotou V Mavromoustakos T Dennis EA Kokotos G 《Journal of chemical information and modeling》2012,52(1):243-254
The group IVA cytosolic phospholipase A(2) (GIVA cPLA(2)) plays a central role in inflammation. Long chain 2-oxoamides constitute a class of potent GIVA cPLA(2) inhibitors that exhibit potent in vivo anti-inflammatory and analgesic activity. We have now gained insight into the binding of 2-oxoamide inhibitors in the GIVA cPLA(2) active site through a combination of molecular docking calculations and molecular dynamics simulations. Recently, the location of the 2-oxoamide inhibitor AX007 within the active site of the GIVA cPLA(2) was determined using a combination of deuterium exchange mass spectrometry followed by molecular dynamics simulations. After the optimization of the AX007-GIVA cPLA(2) complex using the docking algorithm Surflex-Dock, a series of additional 2-oxoamide inhibitors have been docked in the enzyme active site. The calculated binding affinity presents a good statistical correlation with the experimental inhibitory activity (r(2) = 0.76, N = 11). A molecular dynamics simulation of the docking complex of the most active compound has revealed persistent interactions of the inhibitor with the enzyme active site and proves the stability of the docking complex and the validity of the binding suggested by the docking calculations. The combination of molecular docking calculations and molecular dynamics simulations is useful in defining the binding of small-molecule inhibitors and provides a valuable tool for the design of new compounds with improved inhibitory activity against GIVA cPLA(2). 相似文献
14.
Y Chen V Lykourinou C Vetromile T Hoang LJ Ming RW Larsen S Ma 《Journal of the American Chemical Society》2012,134(32):13188-13191
It has been demonstrated for the first time that the heme protein cytochrome c (Cyt c) can enter the interior of a MOF despite the larger molecular dimension of the protein relative to the access pore sizes. Mechanistic studies suggest that the Cyt c molecules must undergo a significant conformational change during translocation into the MOF interior through the relatively small nanopores. 相似文献
15.
Volumetric behavior of a bolaamphiphile in different amides-water and ethylene glycol-water mixtures
The effect of binary aqueous mixtures of ethylene glycol (EG), formamide (FA), N-methylformamide (NMF), dimethylformamide (DMF), and their pure phase on the apparent molar volume phi(V) of the bolaamphiphile decamethonium bromide (C10Me6) has been investigated at 298.15 K. The behavior of standard molar volumes V2(0) and transfer volumes Delta(t)phi(V) of C10Me6 from water to solvent/water (S/W) binary mixtures, shows different minima and maxima depending on the composition of the solvent. This behavior is influenced by the nature of the cosolvent and on the type of the solute and more or less corresponds to volumetric changes in the S/W mixture. The investigation of the transfer volumes in different fixed concentrations reveals an inversion of Delta(t)phi(V) values between the compositions, which suggests a differentiation of the effects of different volume contributions on the partial molar volume of ions. The correlation of Delta(t)phi(V) with the dielectric constant of the aqueous amide mixtures shows that the behavior of Delta(t)phi(V) vs x(amide) reflects the changes of epsilon(E) vs x(amide). 相似文献
16.
John Tyman Shoreh Ghorbanian M. Muir Vasiliki Tychopoulous Ian Bruce Ian Fisher 《合成通讯》2013,43(1-2):179-188
The nucleophilic displacement reactions of 2- and 4- halogenonaphthalic-1,8, anhydrides and the N-imides, of 4,7- dichloroquinolines, the alkylation of lithio alkynes, the methylation of ethyl or methyl diacetylacetate and a variety of related reactions are greatly facilitated in N-methylpyrrolidinone as aprotic solvent. 相似文献
17.
The total synthesis of the racemic form of the marine alkaloid marinopyrrole A is described. The characteristic 1,3'-bipyrrole core was constructed by a copper-mediated N-arylation process under microwave irradiation. 相似文献
18.
Vasiliki Stavyiannoudaki Vicky Vamvakaki Nikos Chaniotakis 《Analytical and bioanalytical chemistry》2009,395(2):429-435
The properties of native and oxidised graphene layered carbon nanofibres are compared, and their utilisation in enzyme biosensor
systems using different immobilisation methods are evaluated. The efficient oxidation of carbon nanofibres with concentrated
H2SO4/HNO3 is confirmed by Raman spectroscopy while the introduction of carboxylic acid groups on the surface of the fibres by titration
studies. The oxidised fibres show enhanced oxidation efficiency to hydrogen peroxide, while at the same time they exhibit
a more efficient and selective interaction with enzymes. The analytical characteristics of biosensor systems based on the
adsorption or covalent immobilisation of the enzyme glucose oxidase on carbon nanofibres are compared. The study reveals that
carbon nanofibres are excellent substrates for enzyme immobilisation allowing the development of highly stable biosensor systems.
Figure Immobilization of proteins on carbon nanofibres 相似文献
19.
The volatile composition of eight Anthemis species has been studied. The essential oils were obtained by hydrodistillation in a modified Clevenger-type apparatus, and their analyses were performed by GC and GC-MS. Identification of the substances was made by comparison of mass spectra and retention indices with literature records. A total of 284 different compounds were identified and significant qualitative and quantitative differences and similarities were observed among the samples. The main constituents of the investigated populations of each taxon have been revealed as follows: A. altissima: (-)-linalool, trans-caryophyllene, cis-chrysanthenyl acetate; A. auriculata: spathulenol, trans-caryophyllene, beta-eudesmol; A. chia: cis-chrysanthenyl acetate, trans-caryophyllene, germacrene-d; A. cotula: germacrene-d, spathulenol A. tinctoria: spathulenol, (-)-caryophyllene oxide, T-cadinol; A. melanolepis: p-cymene, chrysanthenone, trans-verbenol, (-)-caryophyllene oxide; A. tomentosa: (-)-linalool, 1,8-cineole; A. werneri subsp. werneri: nopol, terpineol-4, trans-caryophyllene. Sesquiterpene hydrocarbons were shown to be the main group of constituents of all taxa. 相似文献