molecular modeling of single

... solvent After the homology modeling, addition of hydrogen, modification of bonds, potentials of forcefield, and fixation of heavy atom, backbone, and Ca, were performed for molecular mechanics calculations ... Fig Molecular modeling of the dimeric structure of LPL Two dimeric model structures of LPL were constructed using INSIGHT II version 2000 on a Silicon Graphics workstation The model structure of ... structures of the lid (orange) Ó FEBS 2002 Dimeric model structure and function of lipoprotein lipase (Eur J Biochem 269) 4705 Table Heparin affinity of C-terminal domain of LPL In vitro product of C-terminal...

Ngày tải lên: 21/02/2014, 15:20

... partially oxidized and the signal of the reduced species increased as a result of oxidation Identification of the active isoform Because of disulfide scrambling HPLC-purified isoforms rapidly re-equilibrate, ... negative for binding High conservation of the HNE sequence Molecular modeling of the HNE peptide An interesting and important feature of the HNE is its high degree of conservation among field isolates ... concentration of active mAb could be determined without the need of a calibration curve The active mAb concentration [BH216]act of 14.54 nM corresponds to about 50% of a mAb concentration of 30 nM...

Ngày tải lên: 08/03/2014, 08:20

... substrates after ns of MD (C) Overlay of positions of N-propionyl modified (light blue) and standard (magenta) substrates after ns of MD (D) Molecular surface of the binding pocket of PoHex with bound ... Docking of modified N-acylhexosamine substrates into the active site of PoHex (A) Binding energies of N-acyl modified substrates with PoHex during ns of MD simulation (B) Overlay of positions of N-formyl ... ture of the model after ns of refinement: 0.4% of the turn structure was remodelled to b-sheets and the percentage of a-helical elements increased by 0.5% The positions of the C-alpha atoms of Ala452-Asn462...

Ngày tải lên: 14/03/2014, 23:20

... builder unit of the CHEM 3D The missing of some values of standard bond lengths/ bond angles may be due to the limitations of the software, which we had already noticed in modeling of other systems ... studies for these complexes (vide supra) 4.7 3D Molecular modeling and analysis Based on the proposed structures (Fig 4), the 3D molecular modeling of one of the representative compounds, viz., [UO2(bumphp-pa)2(H2O)2] ... to the presence of bulky phenyl group attached to it Considering the planarity of the ligands, the coordination of ring nitrogens, N2 is also unlikely due to being back side of the suitable donor...

Ngày tải lên: 02/09/2015, 13:48

... the motions of groups of atoms (i.e individual side 10 PHD thesis National University of Singapore Cao zhiwei chains) or whole sections of a protein (i.e loops of chain, domains of secondary ... motions of the atoms in a protein tend to share certain characteristics that can be explained in terms of the basic structure of proteins Each protein is made up of a specific number of small ... characteristic of these two forms of mechanisms of protein flexibility are summarized in Fig 1.6 and Table 1B According to analysis from Gerstein, motions of close packed segments of polypeptide...

Ngày tải lên: 17/09/2015, 17:17

... electronic levels of the polymer and the Fermi energies of stable metallic electrodes, and hence for a better balance of electron and hole injection rates, which is required for the achivement of high ... gap of II is calculated to decrease by 0.05 eV with respect to that of I This band gap lowering is due to asymmetric destabilizations of the HOMO and LUMO levels with respect to I: the energy of ... groups; the asymmetry of destabilization is characterized by a stronger antibonding character of the C-O bond in the HOMO wave function The absolute value of the shift of the HOMO level is governed...

Ngày tải lên: 17/09/2015, 17:20

... that of PDHF This is attributed to the decrement of electron density in the backbone of polymer induced by the electronwithdrawing effect of the substituted groups The advantage of the backbone of ... of PDHFDMOP in chloroform/methanol mixtures Inset: % methanol (b) Photoluminescence spectra of PDHFDMOP in chloroform/methanol mixtures Inset: % methanol For PDHFDET, with the concentration of ... spectra of PDHF in chloroform/methanol mixtures Inset: % methanol (b) Photoluminescence spectra of PDHF in chloroform/methanol mixtures Inset: % methanol 76 For PDHFDMOP, with the concentration of...

Ngày tải lên: 17/09/2015, 17:20

... improvement of thermal spectral stability of PDOFBSF compared to PDHF is thus attributed to the higher Tg of PDOFBSF Because of the relatively high planarity of polyfluorene backbone, PDOFBSF also ... improvement of PDOFBSF over PDHF in thermal spectral stability is thus attributed to the higher Tg of PDOFBSF The comparison of absorption spectra before and after annealing for PDHF and PDOFBSF reveals ... that of PDHF may be understood in terms of the weaker intermolecular interaction in PDOFBSF PDOFBSF and PDHF have the same backbone structure The identity of their UV-visible absorption spectra...

Ngày tải lên: 17/09/2015, 17:20

... the aim of overcoming some common defects in MNDO (Modified Neglect of Diatomic Overlap), such as overestimation of energies for sterically crowded molecules and inadequate description of hydrogen ... process of absorbing ultraviolet or visible electromagnetic radiation, molecules are elevated to an excited electronic state Some molecules will emit some of this excess energy as light of a wavelength ... some of these integrals The numerical parameters are usually obtained through fitting calculated properties to known experimental data, such as heats of formation and ionization potentials, of...

Ngày tải lên: 17/09/2015, 17:20

... utilization of a phase transfer catalyst gives higher molecular weight (a number-average molecular weight of ca 50,000 instead of ca 15,000).59,60 Figure 1.4 Schematics of the polymerization of fluorenes ... metal region 1-5-3 Control of color One of the attractive features of polymer EL is that the color of emission can be controlled by altering the chemical structure of the polymer PPV gives emission ... with metallic electrodes to either side of a film of polymer The first report on polyacetylene formed by the Shirakawa route, of in situ polymerization of acetylene gas onto the bottom electrode,...

Ngày tải lên: 17/09/2015, 17:20

... Summary of results for load test C1A, T1B and T1C Table 4.5 Summary of results of test series D Table 5.1 Summary of observations on experimental results of test series A Table 5.2 Summary of experimental ... Geotechnical centrifuge modeling 2.5.1 Principle of centrifuge modeling The behaviour of soil is well-known to be a function of stress level and stress history The study of soil behaviour from ... profile to less than 3% of the prototype stress, the ratio of depth of soil sample to effective centrifuge radius should be less than 0.2 Feld et al (1991) investigated the effect of size of...

Ngày tải lên: 03/10/2015, 11:36

... Ca atoms of the catalytic triad, are positional homologs of the R148 and K300 residues of P furiosus archaeal primase, both of which are known to play a pivotal role in the activity of this protein ... side-chains of the first pair of residues, i.e K135 and R148, matched almost exactly; those of the second pair were in close proximity The R148 residue of the Pfu-primase is part of a motif which ... black respectively (B) Purification of the recombinant Rep245 protein SDS ⁄ PAGE of protein extracts at various stages of the purification of Rep245 Lane M, molecular mass markers; lane 1, crude...

Ngày tải lên: 18/02/2014, 18:20

... presence of different amounts of quadruplex were recorded in order to study the binding event Figure shows the effect of successive addition of quadruplex on the fluorescence emission spectra of berberine ... concentration of quadruplex results in a gradual increase in the fluorescence intensity of berberine The ratio of the fluorescence intensity of berberine in the presence and absence of quadruplex ... a single binding mode It was seen that addition of increasing concentrations of quadruplex results in a gradual increase in the fluorescence intensity of berberine, indicating the transfer of...

Ngày tải lên: 16/03/2014, 06:20

... 72.2% of the codons ending with G or C, are characteristic of Pseudomonas genes Analysis of the deduced amino-acid sequence is consistent with a protein of Mr 32.086 and an isoelectric point of ... coexpression of rPFL with the foldase of P aeruginosa did Fig Alignment of the PFL sequence with Pseudomonas lipases of known three-dimensional structure The sequence is identical to that of the lipase ... Rate of hydrolysis of tricaprylin by rPFL at different temperatures Temperature of hydrolysis (°C) 10 Relative hydrolysis (%) 29 50 59 100 15 Fig Enzymatic activity of rPFL as a function of calcium...

Ngày tải lên: 24/03/2014, 04:21

... modeling of cell locomotion studied the effect of receptor-ligand dynamics at the adhered area on the migration of a viscoelastic cell [57] With the introduction of asymmetrical distribution of ... found that the appearance of CDRs is often accompanied by the disappearance of actin-rich stress fibers While the generation of CDRs can been attributed to the activation of the Rac, stress fibers ... 56 Values of parameters used in simulation of lamellipodium 85 Values of parameters used in Cellular Potts Model 115 x List of Figures Structure of a eukaryotic cell ...

Ngày tải lên: 09/09/2015, 18:51

... from eligible trials: authors’ name, year of publication, country of origin, type of cancer, sample size, number of polymorphisms tested and results of the study Studies were divided into two ... interpretation of potential misleading sources of literature-bias The existence of such type of bias in genetic association studies might lead to incorrect 497 conclusions about the usefulness of certain ... done using the SPSS software (SPSS Inc., Chicago, IL, USA, version 11.5) All tests were two-sided with a significance level of 0.05 Results Description of studies A total of 4695 studies were...

Ngày tải lên: 25/10/2012, 10:51

... Assistant Professor of Medicine and Staff Physician at the Department of Gastroenterology and Hepatology, University Hospital Freiburg, Germany Since 2004 he is the head of the Division of Gastroenterology ... independently of the pre-initiation factors necessary for cap-dependent translation The three-dimensional structure of the HCV IRES bound to the 40S ribosomal subunit illustrates the molecular basis of ... usefulness of this system was the identification of specific amino acid substitutions, i.e., cell culture-adaptive changes, that increased the efficiency of replication initiation by several orders of...

Ngày tải lên: 02/11/2012, 10:00

... is the appearance of serum markers of HBV infection that establishes the diagnosis of the disease Of these, HBsAg is considered to be the sentinel marker for the confirmation of acute infection ... necessary should the rate of emergence of resistance and the impact of such mutations turn out to be clinically relevant for therapy management Molecular Mechanisms of Drug Resistance HBV is ... technology, molecular beacons) that decrease the number of handling steps, reduce contamination, and increase throughput and the accuracy of quantification will further enhance the utility of these...

Ngày tải lên: 03/11/2012, 09:41

... surface profile with conditions of Exp-2…………….79 Figure 6.11 Steady water surface profile with conditions of Exp-5…………….80 Figure 6.12 Steady water surface profile with conditions of Exp-6…………….80 ... plot of water surface in 2D simulation of Exp-1 …………….95 Figure 6.35 Carpet plot of water surface in 2D simulation of Exp-2…………… 95 Figure 6.36 Carpet plot of water surface in 2D simulation of ... plot of water surface in 2D simulation of Exp-4…………… 96 Figure 6.38 Carpet plot of water surface in 2D simulation of Exp-5…………… 97 Figure 6.39 Carpet plot of water surface in 2D simulation of Exp-6……………...

Ngày tải lên: 06/11/2012, 10:35

... Segerlind L.J, (1988), Modeling Simultaneous Heat and Mass Transfer in Isotropic Sphere, Trans ASEA, pp 31 Husain A., Chen C.S., Clayton J T, Whitney L.F (1972), Mathematical Simulation of Mass and Heat ... D McDaniel (2004), A Practical Manual for Understanding the Shell Structure of Broiler Hatching Eggs and Measurement of their Quality, Mississipi State University, p 3-5 ... hợp hệ thống điều khiển cho toàn hệ thống Tài liệu tham khảo Crank J., (1975), The Mathematics of Diffusion, Oxford University Press, Bala, B K (1998), Solar drying systems: Simulations and optimization,...

Ngày tải lên: 28/08/2013, 08:31