|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 1 | Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems显示文摘The microscopic mechanisms of ion hydration and ion selectivity in biomolecular systems are long-standing research topics,in which the difficulty is how to reasonably and accurately describe the ion-water and ion-biomolecule interactions.This paper summarizes the development and applications of the atom-bond electronegativity equalization fluctuating charge force field model,ABEEM/MM,in the investigations of ion hydration,metalloproteins and ion-DNA bases systems.Based on high-level quantum chemistry calculations,the parameters were optimized and the molecular potential functions were constructed and applied to studies of structures,activities,energetics,and thermodynamic and kinetic properties of these ion-containing systems.The results show that the performance of ABEEM/MM is generally better than that of the common force fields,and its accuracy can reach or approach that of the high-level ab initio MP2 method.These studies provide a solid basis for further investigations of ion selectivity in biomolecular systems,the structures and properties of metalloproteins and other related ion-containing systems. | GONG LiDong | 2012 | Science China Chemistry2012，55，12： | 11 |
| 2 | Molecular intrinsic characteristic contours of small organic molecules containing oxygen atom显示文摘By utilizing the classical turning point of the electron movement, we have defined and computed the mo-lecular intrinsic characteristic contour (MICC) via the com-bination of the ab initio quantum chemistry computational method with the ionization potential measured by photo-electron spectroscopy experiment. In this paper, we calcu-lated the MICCs of several small organic molecules contain-ing oxygen atom for the first time. The three-dimensional pictures have been drawn, by performing a large number of calculations. The analysis on some characterized cross-sec-tions of the MICC can provide atomic spatial changing information in the process of forming a molecule. | GONG Lidong ZHAO Dongxia YANG Zhongzhi | 2003 | Chinese Science Bulletin2003，48，18： | 4 |
| 3 | Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/MM显示文摘Constrained molecular dynamics simulations have been used to investigate the LiCl and NaCl ionic association in water in terms of atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM). The simulations make use of the seven-site fluctuating charge and flexible ABEEM-7P water model, based on which an ion-water interaction potential has been constructed. The mean force and the potential of mean force for LiCl and NaCl in water, the charge distributions, as well as the structural and dynamical properties of contact ion pair dissociation have been investigated. The results are reasonable and informative. For LiCl ion pair in water, the solvent-separated ion pair configurations are more stable than contact ion pair configurations. The calculated PMF for NaCl in water indicates that contact ion pair and solvent-separated ion pair configurations are of comparable stability. | LI Xin GONG LiDong YANG ZhongZhi | 2008 | Science China Chemistry2008，51，12： | 4 |
| 4 | Exploration of the potential acting on an electron within diatomic molecules显示文摘The potential acting on an electron within a molecule (PAEM) is formulated, and then calculated using the ab initio MELD program plus a separate calculation program in the RHF molecular orbital theory, finally the three-dimensional graphs of the potentials have been drawn. We have systematically investigated this kind of the potentials for a series of the diatomic molecules, such as HF, HCl, HBr, LiF, LiCl, and so on. The three-dimensional graph can clearly display the variation of the potential felt by an electron within a molecule and get a deeper understanding of the electronic motion and chemical bonding within a molecule. | ZHAO Dongxia GONG Lidong YANG Zhongzhi | 2002 | Chinese Science Bulletin2002，47，8： | 3 |
| 5 | Theory on the molecular characteristic contour (Ⅱ)——Molecular intrinsic characteristic contours of several typical organic molecules显示文摘The molecular intrinsic characteristic contour (MICC) is defined based on the clas-sical turning point of electron movement in a molecule. Three typical organic molecules, i.e. methane, methanol and formic acid, were employed as examples for detailed introduction of our method. Investigations on the cross-sections of MICC provide important information about atomic size changing in the process of forming molecules. The electron density distributions on the MICCs of these molecules were calculated and shown for the first time. Results showed that the electron density distribution on the MICC correlates closely with molecular chemical properties, and it provides a new insight into molecular boundary. | GONG Lidong ZHAO Dongxia YANG Zhongzhi | 2005 | Science China Chemistry2005，48，2： | 2 |
| 6 | Molecular dynamics study on BPTI aqueous solution by ABEEM/MM fluctuating charge model显示文摘Molecular dynamics simulation on BPTI (biovine pancreatic trypsin inhibitor) aqueous solution has been performed for the first time in terms of the atom-bond electronegativity equalization method fused with molecular mechanics (ABEEM/MM). The simulated parameters including ABEEM parameters and force field parameters have been tested. Some structural properties including root-mean-square deviations of atomic coordinates and radial distribution functions were studied by ABEEM/MM fluctuating charge method. The results demonstrate that this model can obtain reasonable structural properties compared with experimental crystal data. The radial distribution functions indicate that ABEEM/MM method can well embody the electrostatic polarizations between protein molecule and its surrounding solvent waters. | GUAN QingMei CUI BaoQiu ZHAO DongXia GONG LiDong YANG ZhongZhi | 2008 | Chinese Science Bulletin2008，53，8： | 2 |
| 7 | Synthesis, Characterization, Hydrolytic Degradation, and Biocompatibility of Poly[bis(lactic acid ester)phosphazenes)]显示文摘 | Xiaoying Gong Li Xu Lidong Shao Lin Chen Minqi Hu Yunmei Bi | 2013 | International Journal of Polymeric Materials and Polymeric Biomaterials2013，，2： | 1 |
| 8 | Apoptosis and autophagy control cell proliferation in the dentate gyrus following hippocampal lesion显示文摘Brain injuries often result in the promotion of cell proliferation in the hippocampal dentate gyrus(DG),but the number of newborn cells declines with time.However,the cause of this decline remains poorly understood.Elucidation of the fate of these newborn cells will further the understanding of the pathological process and treatment of brain injury.In the present study,the number of newborn cells was quantitatively analyzed using an unbiased stereological method following hippocampal lesion by kainic acid,in combination with detection of apoptosis and autophagy.Results revealed that hippocampal lesion resulted in a significantly increased number of 5-bromo-2-deoxyuridine(BrdU)-positive cells in the DG,which subsequently decreased with time.BrdU/cleaved caspase-3 double-labeled cells were detected in the granular cell layer and hilus of DG.However,expressions of LC3-II,Beclin 1,and p53 were upregulated,and pro-caspase-3 and Bcl-2 were downregulated.Results indicated that hippocampal lesion in adult rats resulted in significant cell proliferation in the DG,which subsequently reduced with time.In addition,results suggested that apoptosis and autophagic processes could regulate cell proliferation in the DG following hippocampal lesion. | Ju Zhou Wei Peng Qi Zhu Shan Gong Lidong Shan Tadashi Hisamitsu Shiyu Guo Xinghong Jiang | 2010 | Neural Regeneration Research2010，5，20： | 0 |
| 9 | Endogenous nucleotide as drug carrier:base-paired guanosine-5’-monophosphate:pemetrexed vesicles with enhanced anticancer capability显示文摘Endogenous substance such as nucleotide as a drug carrier has been proposed as a novel drug delivery system.The nucleotide guanosine-5’-monophosphate(GMP) is used to transport an anticancer drug pemetrexed disodium heptahydrate(PMX) via specific base pairing.The endogenous nature of GMP helps to avoid biocompatibility issues that are generally accompanied with nanocarriers including cytotoxicity,immunogenicity and blood compatibility.Furthermore,the low-molecular weight of the GMP nucleotide carrier significantly boosts the drug loading capacity compared to traditional liposomes and high-molecular weight carriers.Hydrogen-bonding interaction between the carrier and drug realizes the controlled release of loaded drug,and also facilitates large scale manufacture since no additional chemical synthesis is required.More importantly,in vivo experiments reveal that the base-paired GMP:PMX nanovesicles improve the target specificity and pharmacokinetic properties of PMX,and exhibit remarkably enhanced anticancer abilities compared to standalone PMX without any carriers.We envision that this strategy could be extended to other endogenous substances and drugs bearing functional groups capable of specific interaction,and promote the construction of drug delivery systems with inherent biocompatibility,enhanced drug delivery efficacy,and a simplified preparation method. | Lei Xu Chunyang Yu Dali Wang Ji Pang Leilei Shi Yue Su Lidong Gong Deyue Yan Xinyuan Zhu | 2020 | Science China Chemistry2020，63，2： | 0 |
| 10 | Manganese nanodepot augments host immune response against coronavirus显示文摘Interferon(IFN)responses are central to host defense against coronavirus and other virus infections.Manganese(Mn)is capable of inducing IFN production,but its applications are limited by nonspecific distributions and neurotoxicity.Here,we exploit chemical engineering strategy to fabricate a nanodepot of manganese(nanoMn)based on Mn2+.Compared with free Mn2+,nanoMn enhances cellular uptake and persistent release of Mn2+in a pH-sensitive manner,thus strengthening IFN response and eliciting broad-spectrum antiviral effects in vitro and in vivo.Preferentially phagocytosed by macrophages,nanoMn promotes M1 macrophage polarization and recruits monocytes into inflammatory foci,eventually augmenting antiviral immunity and ameliorating coronavirus-induced tissue damage.Besides,nanoMn can also potentiate the development of virus-specific memory T cells and host adaptive immunity through facilitating antigen presentation,suggesting its potential as a vaccine adjuvant.Pharmacokinetic and safety evaluations uncover that nanoMn treatment hardly induces neuroinflammation through limiting neuronal accumulation of manganese.Therefore,nanoMn offers a simple,safe,and robust nanoparticle-based strategy against coronavirus. | Yizhe Sun Yue Yin Lidong Gong Zichao Liang Chuanda Zhu Caixia Ren Nan Zheng Qiang Zhang Haibin Liu Wei Liu Fuping You Dan Lu Zhiqiang Lin | 2021 | Nano Research2021，14，5： | 0 |
| 11 | Switchable optical nonlinear properties of W_(18)O_(49) nanowires by Ag nanoparticles supported显示文摘During the past decades,nonlinear optical(NLO)materials have attracted special interest because of their potential applications in photonic devices,such as optical switching,frequency conversion and electro-optic modulators.Among the finding ways to obtain excellent NLO materials with both large NLO response and short response time,the most common approach is to design and prepare new | Yang Liu XueSong Xu Yang Chen ZhenYi Zhang YaChen Gao KuiChao Liu LiDong Gong Bin Dong | 2017 | Science China(Physics,Mechanics & Astronomy)2017，60，11： | 0 |
| 12 | Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics显示文摘In this paper,the interaction between hydrogen peroxide(HP)and water were systemically studied by atom-bond electronegativity equalization method fused into molecular mechanics(ABEEM/MM)and ab initio method.The results show that the optimized geometries,interaction energies and dipole moments of hydrated HP clusters HP(H_(2)O)_(n)(n=1–6)calculated by ABEEM/MM model are fairly consistent with the MP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ results.The ABEEM/MM results indicate that n=4 is the transition state structure from 2D planar structure to 3D network structure.The variations of the average hydrogen bond length with the increasing number of water molecules given by ABEEM/MM model agree well with those of ab initio studies.Moreover,the radial distribution functions(RDFs)of water molecule around HP in HP aqueous solution have been analyzed in detail.It can be confirmed that HP is a good proton donor and poor proton acceptor in aqueous solution by analysis of the RDFs. | Chunyang YU Lidong GONG Zhongzhi YANG | 2011 | Frontiers of Chemistry in China2011，6，4： | 0 |
| 13 | Effect of traveling-wave magnetic field on dendrite growth of high-strength steel slab: Industrial trials and numerical simulation显示文摘The dendrite growth behavior of high-strength steel during slab continuous casting with a traveling-wave magnetic field was studied in this paper. The morphology of the solidification structure and composition distribution were analyzed. Results showed that the columnar crystals could deflect and break when the traveling-wave magnetic field had low current intensity. With the increase in current intensity, the secondary dendrite arm spacing and solute permeability decreased, and the columnar crystal transformed into an equiaxed crystal. The electromagnetic force caused by the traveling-wave magnetic field changed the temperature gradient and velocity magnitude and promoted the breaking and fusing of dendrites. Dendrite compactness and composition uniformity were arranged in descending order as follows:columnar-toequiaxed transition (high current intensity), columnar crystal zone (low current intensity), columnar-to-equiaxed transition (low current intensity), and equiaxed crystal zone (high current intensity). Verified numerical simulation results combined with the boundary layer theory of solidification front and dendrite breaking–fusing model revealed the dendrite deflection mechanism and growth process. When thermal stress is not considered, and no narrow segment can be found in the dendrite, the velocity magnitude on the solidification front of liquid steel can reach up to 0.041 m/s before the dendrites break. | Cheng Yao Min Wang Youjin Ni Dazhi Wang Haibo Zhang Lidong Xing Jian Gong Yanping Bao | 2023 | International Journal of Minerals,Metallurgy and Materials2023，30，9： | 0 |
您所在的机构暂未开通此部分的功能，请联系管理员