检索结果-南通市图书馆

Exploration of the potential acting on an electron within diatomic molecules

在线全文

学校读者我要写书评

暂无评论

Chinese Science Bulletin 2002年第8期47卷 635-640页

作者： ZHAO Dongxia gong lidong YANG Zhongzhi Department of Chemistry Liaoning Normal UniversityDalian 160029.China State Key Lab of Computational Chemistry Jilin UniversityChangchun 130023China

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.

关键词： diatomic molecule potential acting on an electron three-dimensional graph chemical bonding.

Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems

在线全文

学校读者我要写书评

暂无评论

Science China Chemistry 2012年第5期55卷 2471-2484页

作者： gong lidong School of Chemistry and Chemical Engineering Liaoning Normal UniversityDalian 116029China

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 sys- tems. 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 hlgh-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.

关键词： ion hydration metalloproteins fluctuating charge force field ABEEM/MM (atom-bond electronegativity equalizationmethod/molecular mechanics) quantum chemical calculation molecular dynamics simulation

同方期刊数据库

Molecular intrinsic characteristic contours of small organic molecules containing oxygen atom

在线全文

学校读者我要写书评

暂无评论

Chinese Science Bulletin 2003年第18期48卷 1943-1946页

作者： gong lidong ZHAO Dongxia YANG Zhongzhi Department of Chemistry Liaoning Normal UniversityDalian 116029China State Key Lab of Computational Chemistry Jilin UniversityChangchun 130023China

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.

关键词： molecular intrinsic characteristic contour potential acting on an electron within a molecule small organic molecules containing oxygen atom ionization potential molecular graph.

Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics

在线全文

学校读者我要写书评

暂无评论

Frontiers of Chemistry in China 2011年第4期6卷 287-299页

作者： Chunyang YU lidong gong Zhongzhi YANG School of Chemistry and Chemical Engineering Liaoning Normal UniversityDalian 116029China

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 *** 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 *** ABEEM/MM results indicate that n=4 is the transition state structure from 2D planar structure to 3D network *** 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 ***,the radial distribution functions(RDFs)of water molecule around HP in HP aqueous solution have been analyzed in *** can be confirmed that HP is a good proton donor and poor proton acceptor in aqueous solution by analysis of the RDFs.

关键词： ABEEM/MM model ab initio calculation hydrogen peroxide water

Molecular dynamics study on BPTI aqueous solution by ABEEM/MM fluctuating charge model

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Chinese Science Bulletin 2008年第8期53卷 1171-1174页

作者： GUAN QingMei CUI BaoQiu ZHAO DongXia gong lidong YANG ZhongZhi Department of Chemistry Liaoning Normal University Dalian 116029 China

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.

关键词：分子动力学 BPTI 溶液辐射分布功能

Endogenous nucleotide as drug carrier:base-paired guanosine-5’-monophosphate:pemetrexed vesicles with enhanced anticancer capability

在线全文

学校读者我要写书评

暂无评论

Science China Chemistry 2020年第2期63卷 244-253页

作者： Lei Xu Chunyang Yu Dali Wang Ji Pang Leilei Shi Yue Su lidong gong Deyue Yan Xinyuan Zhu School of Chemistry and Chemical Engineering State Key Laboratory of Metal Matrix CompositesShanghai Jiao Tong UniversityShanghai 200240China School of Chemistry and Chemical Engineering Liaoning Normal UniversityDalian 116029China

Endogenous substance such as nucleotide as a drug carrier has been proposed as a novel drug delivery *** nucleotide guanosine-5’-monophosphate(GMP) is used to transport an anticancer drug pemetrexed disodium heptahydrate(PMX) via specific base *** endogenous nature of GMP helps to avoid biocompatibility issues that are generally accompanied with nanocarriers including cytotoxicity,immunogenicity and blood ***,the low-molecular weight of the GMP nucleotide carrier significantly boosts the drug loading capacity compared to traditional liposomes and high-molecular weight ***-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 *** 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 *** 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.

关键词： endogenous carrier hydrogen bonding nanovesicles drug delivery cancer therapy

Switchable optical nonlinear properties of W_(18)O_(49) nanowires by Ag nanoparticles supported

在线全文

学校读者我要写书评

暂无评论

Science China(Physics,Mechanics & Astronomy) 2017年第11期60卷 81-84页

作者： Yang Liu XueSong Xu Yang Chen ZhenYi Zhang YaChen Gao KuiChao Liu lidong gong Bin Dong School of Chemistry and Chemical Engineering Liaoning Normal University Department of Physics Dalian Maritime University Mulnicipal Wastewater Control Center of Liaoning Province Key Laboratory of Photosensitive Materials and Device of Liaoning Province Key Laboratory of New Energy and Rare Earth Resource Utilization of State Ethnic Affairs Commission School of Physics and Materials Engineering Dalian Minzu University Key Laboratory of Electronics Engineering College of Heilongjiang Province Heilongjiang University

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 **... 详细信息

关键词： photonic switching prepare aperture optic Figure finding normalized doping focusing

Manganese nanodepot augments host immune response against coronavirus

在线全文

学校读者我要写书评

暂无评论

Nano Research 2021年第5期14卷 1260-1272页

作者： 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 Institute of Systems Biomedicine Department of PathologySchool of Basic Medical SciencesBeijing Key Laboratory of Tumor Systems BiologyPeking-Tsinghua Center for Life SciencesPeking University Health Science CenterBeijing100191China Department of Human Anatomy Histology and EmbryologyPeking University Health Science CenterBeijing100191China Key Laboratory of Carcinogenesis and Translational Research(Ministry of Education/Beijing) National Drug Clinical Trial CenterPeking University Cancer Hospital&InstituteBeijing100142China Department of Pharmaceutics School of Pharmaceutical SciencesPeking UniversityBeijing100191China Department of General Surgery Xinjiang Production and Construction Corps HospitalUrumchiXinjiang Uygur Autonomous Region830002China

Interferon(IFN)responses are central to host defense against coronavirus and other virus ***(Mn)is capable of inducing IFN production,but its applications are limited by nonspecific distributions and ***,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 *** phagocytosed by macrophages,nanoMn promotes M1 macrophage polarization and recruits monocytes into inflammatory foci,eventually augmenting antiviral immunity and ameliorating coronavirus-induced tissue ***,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 *** and safety evaluations uncover that nanoMn treatment hardly induces neuroinflammation through limiting neuronal accumulation of ***,nanoMn offers a simple,safe,and robust nanoparticle-based strategy against coronavirus.

关键词： interferon coronavirus manganese nanodepot(nanoMn) macrophage polarization vaccine adjuvant

Theory on the molecular characteristic contour (II)——Molecular intrinsic characteristic contours of several typical organic molecules

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Science China Chemistry 2005年第2期48卷 89-100页

作者： gong lidong, ZHAO Dongxia & YANG Zhongzhi Department of Chemistry, Liaoning Normal University, Dalian 116029, China Correspondence should be addressed to Yang Zhongzhi (email: zzyang@***) Department of Chemistry Liaoning Normal University Dalian China

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.

关键词： molecular intrinsic characteristic contour (MICC) potential acting on an electron in a molecule electron density organic molecules ab initio method.