步宇翔
1、生物化学、分子生物学、生物大分子结构性质及其功能性分子模拟。2、功能材料化学。
个性化签名
- 姓名:步宇翔
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学术头衔:
博士生导师, 教育部“新世纪优秀人才支持计划”入选者
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学科领域:
物理化学
- 研究兴趣:1、生物化学、分子生物学、生物大分子结构性质及其功能性分子模拟。2、功能材料化学。
步宇翔,男,1962年生,博士,山东大学教授,博导。曾先后在香港城市大学物理与材料科学系(1999)、北京大学稀土材料化学及应用国家重点实验室(2000)、大连化物所分子反应动力学国家重点实验室(2001)、 美国Michigan State University生物模型中心(2002.1-2004.9)作为访问教授开展合作研究。
学术兼职:中国化学会会员,美国化学会会员,《J Am Chem Soc》、《J Phys Chem A & B》、《Inorgan Chem》、《J Org Chem》、《Langmuir》、《中国科学》、《科学通报》等多种国内外核心期刊的审稿人。
研究领域:1、生物化学、分子生物学、生物大分子结构性质及其功能性分子模拟。2、功能材料化学。
近年来,主要围绕着电荷传输、生物分子质子转移、构象行为及耦合特征、功能性质方面开展了一些系统性的研究工作。特别是在发展电荷转移理论模型;多种氨基酸和模型肽与不同荷电粒子耦合机制;新的生物储能效应;与质谱有关的氨基片段的碎片机理以及电荷注入效应以及生物体离子通道问题,作了大量的开拓性的研究工作,取得了一批重要的创新性研究成果。先后完成国家自然科学基金 4 项、国家重点实验室基金 2 项、山东省自然科学基金 4 项;正在承担国家科技发展规划(973)、教育部新世纪优秀人才计划、国家自然科学基金等各类基金多项,参与承担了美国NIH《蛋白质结构的分子动力学模拟研究》项目。近几年来在国际核心刊物上发表重要学术论文 70 余篇,其中仅《J. Chem. Phys.》《J. Phys. Chem. A&B》两国际著名刊物上发表30余篇,受到国际同行的较高的评价。
先后获国家教育部科技进步三等奖、省科技进步二等奖等学术奖励8项;山东省教育厅科技进步奖一等奖4项、二等奖4项;曾获山东省专业技术拔尖人才(1997);山东省中青年学术骨干学科带头人(1997);中国化学会青年化学奖(1998);山东省青年科技奖(2000);山东省“优秀科技知识分子”(1999);教育部高等学校骨干教师(2000);国家政府特殊津贴(2000);山东大学十大杰出青年(2001);教育部《新世纪优秀人才》(2005)等多项荣誉称号和奖励。
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主页访问
1988
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关注数
0
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成果阅读
128
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成果数
3
步宇翔, Shihai Yan, Yuxiang Bu a)
THE JOURNAL OF CHEMICAL PHYSICS 122, 184324 (2005),-0001,():
-1年11月30日
Geometry optimizations are performed at the DFT/B3LYP/6-311+G* level. Four intriguing coupling modes, totally eight stable structures are found in the potential energy surfaces of the water-assisted coupling of imidazole dimer radical cation. In these isomers, the water molecules are embedded between two imidazole moieties, and the oxygen atom is tridentate or quadridentate, respectively. The distinct redshifts of the vibrational frequencies of the O-H...N and N-H...O type H bonds indicate the strong interaction of two imidazole rings of respective isomer. Inspection of the highest occupied molecular orbital predicts the alterations of the geometry structures on oxidation and reduction. The low barrier of the fragment rotation demonstrates that the isomerization processes by experiencing the distinct transition states are easy to fulfill, especially for those with O-H...N and C-H...O H bonds. Both the energy difference of the 0
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步宇翔, Shihai Yan, Yuxiang Bu a), Ping Li
THE JOURNAL OF CHEMICAL PHYSICS 122, 054311 (2005),-0001,():
-1年11月30日
The electronic effects on the protonated hydrogen-bonded imidazole trimer (Im) 3H1 and the derivatives cationized by alkali metals (Li1, Na1, and K1) are investigated using B3LYP method in conjunction with the 6-3111G* basis set. The prominent characteristics of (Im) 3H1 on reduction are the backflow of the transferred proton to its original fragment and the remoteness of the H atom from the attached side bare N atom. The proton transfer occurs on both reduction and oxidation for the corresponding hydrogen-bonded imidazole trimer. For the derivatives cationized by Li1, (Im) 3Li1, the backflow of the transferred proton occurs on reduction. The electron detachment from respective highest occupied molecular orbital of (Im)3Na1 and (Im)3K1 causes the proton transferring from the fragment attached by the alkali metal cation to the middle one. The order of the adiabatic ionization potentials of (Im) 3M1 is (Im) 3H1.(Im) 3Li1.(Im) 3Na1.(Im) 3K1; the order of (Im) 3M indicates that (Im) 3H is the easicst complex to be ionized. The polarity of (Im) 3M1 (Mdenotes H, Li, Na, and K) increases on both oxidation and reduction. The (Im)3M1 complexes dissociate into (Im) 3 and M1 except (Im) 3H1, which dissociates preferably into (Im) 3 1 and H atom, while the neutral complexes dissociate into (Im) 3 and M. The stabilization energy of (Im) 3Li21, (Im) 3Na21, and (Im) 3K21 indicate that their energies are higher as compared to those of the monomers.
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步宇翔, Hongqi Ai, Yuxiang Bu a), Ping Li and Zhiqiang Li
J. Chem. Phys., Vol. 120, No. 24, 22 June 2004,-0001,():
-1年11月30日
The structural parameters, relative stability, proton transfer energy barriers of four typical and life related isomers and conformers of different charged (n50,61,62) glycine species have been investigated using B3LYP, BHLYP, and CCSDT methods. Results indicate that those neutral and (61)-charged species are stable. For the (12)-charged cases, all four triplet-state glycine species and only the singlet-state zwitterionic one are stable. On the other hand, only the singlet-state zwtterionic glycine (1GlyZW(-2)) and the corresponding neutral form counterpart (1Gly(-2)) are stable for the 2-charged cases. Either of the two stable structures holds a proton lying in the position (2-3?) of being separated from its corresponding parental species. Those unstable divalent glycine species are dissociated into different smaller species spontaneously according to the characters of their different structures and electron spins. The presented fragmentation and deformation mechanisms can effectively predict and satisfactorily explain some experimental phenomena, which had been puzzling the mass spectrometry chemists. Also, the mechanisms should be suitable for any other similar molecule systems. Comparisons of the relative energies of the four (11)-charged glycine species show that doublet-state glycine Ⅲ (2GlyⅢ1) is more stable in energy by 12.1 kcal/mol than the (11)-charged glycine Gly (2Gly1). This is consistent with the energy ordering of their corresponding mono-valence metal ion-bound derivatives. In addition, calculations show that an intramolecular proton transfer of 2Gly(-1) to become its zwitterionic counterpart is preferred due to its least activation energy barrier (5.8 kcal/mol) among four discussed processes.
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