Vol.24,

Terahertz vibrational spectroscopy has recently been demonstrated as a novel noninvasive technique for the characterization of biological molecules. But the interpretation of the experimentally measured terahertz absorption bands requires robust computational method. In this paper, we present a statistical method for predicting the absorption peak positions of a macromolecule in the terahertz region. The essence of this method is to calculate the absorption spectra of a biological molecule based on multiple short scale molecular dynamics trajectories instead of using a long time scale trajectory. The method was employed to calculate the absorption peak positions of the protein, thioredoxin from Escherichia coli (E.coli), in the range of 10–25 cm^–1 to verify the reliability of this statistical method. The predicted absorption peak positions of thioredoxin show good correlation with measured results demonstrating that the proposed method is effective in terahertz absorption spectra modeling. Such approach can be applied to predict characteristic spectral features of biomolecules in the terahertz region.

476

To achieve a maximum compression of system matrix in positron emission tomography (PET) image reconstruction, we proposed a polygonal image pixel division strategy in accordance with rotationally symmetric PET geometry. Geometrical definition and indexing rule for polygonal pixels were established. Image conversion from polygonal pixel structure to conventional rectangular pixel structure was implemented using a conversion matrix. A set of test images were analytically defined in polygonal pixel structure, converted to conventional rectangular pixel based images, and correctly displayed which verified the correctness of the image definition, conversion description and conversion of polygonal pixel structure. A compressed system matrix for PET image recon was generated by tap model and tested by forward-projecting three different distributions of radioactive sources to the sinogram domain and comparing them with theoretical predictions. On a practical small animal PET scanner, a compress ratio of 12.6:1 of the system matrix size was achieved with the polygonal pixel structure, comparing with the conventional rectangular pixel based tap-mode one. OS-EM iterative image reconstruction algorithms with the polygonal and conventional Cartesian pixel grid were developed. A hot rod phantom was detected and reconstructed based on these two grids with reasonable time cost. Image resolution of reconstructed images was both 1.35 mm. We conclude that it is feasible to reconstruct and display images in a polygonal image pixel structure based on a compressed system matrix in PET image reconstruction.

569

The complexation, precipitation, and migration behavior of uranium in the presence of humic acid (HA) or fulvic acid (FA) were investigated by cation exchange, ultrafiltration and dynamic experiment, respectively. The results showed that (i) complex equilibrium between the uranium and humic substances was achieved at approximately 72 h, (ii) the coordination number varied from 1:1 to 1:2 ( U(VI) : humic acid) as pH increased from 3 to 6; and (iii) , while the complex stability constant decreased when temperature increased, but increased with pH value. We found that the precipitation of uranyl could only be observed in presence of HA, and the precipitation was influenced by conditions, such as pH, uranium concentration, temperature, and the HA concentration. The maximum precipitation proportion up to 60% could be achieved in the condition of 40 mg/L HA solution at pH 6. We further observed that the migration behavior of uranium in soil in the presence of humic acid (HA) or fulvic acid (FA) was different from that in the presence of inorganic colloid, and the effect of humic substances (HS) was limited.

610

Click chemistry was used to study on radiolabeling of 1,2,3-triazole analogs with fac-[¹⁸⁸Re(CO)₃(H₂O)₃]⁺. CuSO₄/L-sodium ascorbate was chosen as the catalyst system, three terminal alkynes were conjugated with two different azides respectively, and then the new prepared fac-[¹⁸⁸Re(CO)₃(H₂O)₃]⁺ was coordinated to the six triazoles. The results showed that the radiochemical yields (RCY) of the conjugation of fac-[¹⁸⁸Re(CO)₃]⁺ with six triazoles were over 90%, and the triazoles showed high stability in phosphate-buffered saline and new-born calf serum. The preliminary biological evaluation results showed that the new ¹⁸⁸Re-labeling method via click chemistry could have general application in labeling bioactive molecules in high radiochemical yield and high specific activity for further SPECT research.

394

The 4,5-dioxo-4,5-dihydro-1H-pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid 2-ethyl ester 7,9-dimethyl ester (PQQE) was synthesized on the basis of Pyrroloquinoline quinine (PQQ). ^99mTc-PQQE was prepared using stannous fluoride (SnF2) as reducing agent. Biological characteristics of ^99mTc-PQQE include lipophilic and the charge properties were compared to ^99mTc-PQQ. The biodistributions of ^99mTc-PQQE in mice and brain regional distribution were performed. In vivo distribution of ^99mTc-PQQE in mice indicates that the concentration ratio of drug and blood increases steadily over time. The major radioactivity may be metabolized by the hepatic and renal system. The elimination-phase half-time (t1/2β) results indicate that the residence time of ^99mTc-PQQE (203.92) in the body is twice as long as ^99mTc-PQQ (100.45). The uptake of ^99mTc-PQQE in brain was improved due to the ameliorating of charge and lipophilicity. The highest total regional brain uptake of ^99mTc-PQQE was in the frontal lobe and hippocampus, where the NMDA receptor is very abundant. ^99mTc-PQQE had a good target to nontarget ratio (hippocampus/cerebellum) which preserved a higher value (peak 4.0 at 120 min) from 60 min to 180 min after injection. In vitro autoradiographic results are in close agreement with the regional brain map. The enrichment can be blocked by N-methyl-D-aspartate receptor (NMDAR) redox modulatory site antagonists-ebselen (EB). This work suggests that ^99mTc-PQQE has some specific targeting to the NMDA receptor.

446

We evaluated the protective effect of N-acetylcysteine (NAC) on immunity system irradiated by ¹²C⁶⁺ ion beam. Kun-Ming mice were whole-body irradiated by ¹²C⁶⁺ ion at doses of 0, 0.5, 1, 1.5, 2, 2.5 and 3 Gy. The results showed that in saline group, the lymphocytes DNA double-strand breaks (DSBs), maleic dialdehyde, thymocytes number in G₀/G₁ and apoptosis percentage increased with dose increment, and the levels of interferon-γ, glutathione, superoxide radical (SOD) and natural killer cells activity decreased with dose increment. However, there were no significant changes in NAC-treated group. The data indicated that pre-treatment with NAC could significantly remove the ROS by counteracting the glutamate, decrease excessive lipid peroxidation reaction and SOD damages, and protect DNA, lymphocytes and cytokines against irradiation.

429

A digital coincidence acquisition system applied to a portable liquid scintillation counting device is developed. The system which simplifies the device design consists of a digitizer card of Agilent U1066A DC438, a discriminator and a host computer. The anode analog pulses from two photomultiplier tubes are captured by the system, which adopts the sequence acquisition storage mode. By choosing proper threshold for each channel, coincidence time window of ±30 ns, and comparing the pulse amplitudes from two channels, the portable scintillation counting device can be used to detect β particles. For the unquenched standard ³H sample, the results show that the detection efficiency is (58.5±0.1)% and the background is (86.7±0.7) cpm. Meanwhile, ³H β spectrum is obtained.

624

How the initial fluctuation affects on the elliptic flow is investigated by investigating the rapidity, transverse 4-velocity, centrality dependencies of elliptic flow for Au+Au at 1 GeV/A with the help of an Isospin Quantum Molecular Dynamics (IQMD). In addition, we compare the flow calculated with respect to participant plane created by the initial geometry in coordinate space with the flow reconstructed by the experimental event-plane method, and compare the flow with the experimental data of the FOPI collaboration. It shows that there exists some discrepancy between the flows reconstructed by the above two methods.

487

Isospin-dependent Quantum Molecular Dynamics model (IQMD) has been applied to investigate the Pygmy Dipole Resonance (PDR) and Giant Dipole Resonance (GDR) in Ni isotopes by Coulomb excitation. By Gaussian fitting to the photon emission spectra, the peak energies and strengths of PDR and GDR are extracted. Their sensitivities to impact parameter, incident energy and the symmetry energy are discussed. By the comparison of energy-weighted sum rule (EWSR) with the data and other calculations for ⁶⁸Ni, the parameters of density-dependence of symmetry energy in the IQMD are constrained. In addition, the N/Z dependence of PDR and GDR parameters of Ni isotopes are investigated, and the results that the EWSR increases linearly with the N/Z are obtained.

478

High-spin states in ⁸⁴Rb have been studied by using the ⁷⁰Zn(¹⁸O, p3n)⁸⁴Rb reaction at beam energy of 75 MeV. Three regular magnetic dipole bands including strong M1 and weak E2 transitions have been observed in this nucleus which shows the characteristic feature of magnetic rotation. These bands are interpreted in the projected shell model for the first time on the basis of the four-quasiparticle configuration of the type π(fp)⊗π(g9/22)⊗ν(g9/2). It is shown that the calculated sequence lies roughly in the same energy range as the experimental one but the interval between neighboring levels is larger than the corresponding experimental value. We believe that a 4-quasiparticle band crossing with the 2-quasiparticle band will depress the energies of the states.

465

Many environmental factors can cause DNA damage, such as radiation, heat, oxygen free radical, etc., which can induce mutation during DNA replication. Meanwhile, DNA molecules are subjected to various mechanical forces in numerous biological processes. However, it is unknown whether the mechanical force would induce DNA damage and introduce mutation during DNA replication. With the combination of single-molecule manipulation based on atomic force microscopy (AFM), single molecular polymerase chain reaction (SM-PCR) and Sanger’s sequencing, we investigated the effect of mechanical force on DNA. The results show that mechanical force can cause DNA damage and induce DNA mutation during amplification.

560

Deoxyribonucleic acid (DNA) damage arising from radiations widely occurred along with the development of nuclear weapons and clinically wide application of computed tomography (CT) scan and nuclear medicine. All ionizing radiations (X-rays, γ-rays, alpha particles, etc.) and ultraviolet (UV) radiation lead to the DNA damage. Polymerase chain reaction (PCR) is one of the most wildly used techniques for detecting DNA damage as the amplification stops at the site of the damage. Improvements to enhance the efficiency of PCR are always required and remain a great challenge. Here we establish a multiplex PCR assay system (MPAS) that is served as a robust and efficient method for direct detection of target DNA sequences in genomic DNA. The establishment of the system is performed by adding a combination of PCR enhancers to standard PCR buffer. The performance of MPAS was demonstrated by carrying out the direct PCR amplification on 1.2 mm human blood punch using commercially available primer sets which include multiple primer pairs. The optimized PCR system resulted in high quality genotyping results without any inhibitory effect indicated and led to a full-profile success rate of 98.13%. Our studies demonstrate that the MPAS provides an efficient and robust method for obtaining sensitive, reliable and reproducible PCR results from human blood samples.

498