• 电话:0531-88364464
  • 传真:0531-88564464
  • 地址:
    中国山东省济南市山大南路27号
  • 邮编:250100

导师风采

【个人简介】

 

姓      名

步宇翔

学历学位

博士研究生、理学博士

 

职      称

教授【1995】、博导【2001】

 

 

学术身份

教育部新世纪优秀人才、国家政府特殊津贴获得者、等

 

 

学术团体
兼职

化学与化工学院学术委员会主任
校学部学术委员会委员
山东省化学化工学会理事
济南大学客座教授
中国化学会理论化学专业委员会委员

 

 

研究类别 

物理化学 (理论、计算与模拟化学)

电      话

86-531-88365740; 88365741

传      真

86-531-88564464

地      址

山东大学化学与化工学院新化学楼313室,山东济南市,250100

E-mail

byx@sdu.edu.cn

 

 

【学习及工作经历】

  
教育简历
1979-1983 曲阜师范大学化学系本科生, 学士学位;
1985-1988 吉林大学理化所硕士研究生, 硕士学位;
1995-1998 山东大学化学院博士研究生, 博士学位。导师:邓从豪院士。

工作经历
1983-1999 曲阜师大工作,先后晋升为讲师(1992)、副教授(1994)、教授(1995)。
1999年8月 作为引进人才调入山东大学。现为山东大学二级教授、关键岗教授、博士生导师。
1999-至今 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)
_________ 美国University of North Texas(2008.6-2008.12)
_________ 美国Albany State University(2008)
_________ 及韩国成均馆大学、昌原大学作为访问教授进行学术交流及开展合作研究。


学术经历

_________学会情况:中国化学会会员、美国化学会会员、山东省化学化工学会理事、
                                            中国化学会理论化学专业委员会委员
_________学术兼职:现为山东大学化学与化工学院学术委员会主任、校(部)学术委员会委员、
                                            济南大学客座教授
_________期刊编委:《山东大学学报(理学版)》编委
_________审稿人: 《Chem Rev》、《J Am Chem Soc》、《J Phys Chem A/B/C/Letters》、《PhysChemChemPhys》、《Inorgan Chem》、《J Comput Chem》、《J Org Chem》、《Langmuir》、《Polyhedron》、《中国科学》、《科学通报》、《化学进展》、《化学学报》、《中国化学》、《高等学校化学学报》、《物理化学学报》、《化学物理学报》、《生物物理学报》、《结构化学》、《Int J Quantum Chem》、《Int J Chem Kinetics》、《THEOCHEM》、《J Mol Modeling》、《J Sol Chem》、《J Theor Comput Chem》          等多种国内外核心期刊的审稿人
_________评     委:曾为国家自然科学基金评委、山东省自然科学基金评委、山东省教育系统专业技术职务高评委委员、等
_________通讯评审专家:曾为全国博士学科受权点通讯评审专家、全国百篇优秀博士学位论文通讯评审专家、863项目通讯评审专家、教育部长江学者通讯评审专家、国家自然科学基金(重点、杰青、国际合作、面上、青年)、教育部博士学科点基金、北京市自然科学基金、重庆市科委、Georgia等  通讯评审专家


News:

2009: J Phys Chem
主编 Prof. Schatz来信致谢:审稿工作的数量及质量被列入所有审稿人的前20%    "With the frequency and quality of your reveiwing efforts, you have earned a place as one of the top 20% of reviewers for JPC, so I thought it would be appropriate to say "thanks" in appreciation for your hard work."。

2011: ACS Publications Senier vice President Dr. Susan King邮寄致谢证书(2011):CERTIFICATE OF APPRECIATION presented Decmber 2011 to Prof. Dr. Yuxiang Bu (Shandong University) for Your Valuable Contribution and Dedicated Service in the Peer Review of manuscripts Submitted to ACS Journals.

2015: ACS Membership Award.  Denise Creech, Director Membership and Scientific Advancement, sent a Certificate of Membership Award:  In recognition of engagement with our Society’s mission of service to the global community of chemists, Yuxiang Bu has been awarded a three-year membership in the American Chemical Society.


 

近年来参加的主要学术活动

第十届全国量子化学会议会议,邀请报告,2008-6,南京
第三届海峡两岸理论与计算化学学术交流会,邀请报告,2009-3,成都
第五届世界华人理论与计算化学学术交流会,邀请报告,2009-12,厦门
国家自然科学基金委“物理化学发展中的挑战性科学问题与机遇”研讨会(邀请),2009-8,上海
State Key Lab Workshop on Theoretical & Computational Chemistry, Jilin University, Invited Talk, 2010-Aug 22-27, ChangChun
International Symposium on Theoretical and Computational Chemistry-2010: High Performance Computing Simulations, Invited Talk, 2010-Dec 5-10, Harbin
第十一届全国量子化学会议会议,邀请报告,2011-5,合肥
第五届海峡两岸理论化学与计算会议,邀请报告,2012-Aug-7-10,西安
第一届世界华人计算生物学和分子模拟大会,邀请报告,2012-Aug-11-12,大连
State Key Lab Workshop on Theoretical & Computational Chemistry(暨庆祝孙家钟院士执教60周年纪念学术交流会), Jilin University, Invited Talk, 2012-Aug 27-30, ChangChun

The International Symposium on Frontiers of Theoretical and Computational Chemistry---A Celebration in Honor of Henry Schaefer and Leo Radom, Session Chair, 2014, May 5-6, Shenzhen, China.
第十二届全国量子化学会议会议,邀请报告,分会主持人,2014-6-13,太原
第29届中国化学会学术年会,邀请报告,2014-8,北京
第七届国际分子模拟与信息技术应用学术会议,邀请报告,2014-10-26-28,苏州
中国科学院学部--科学与技术前沿论坛(第43次)--理论与计算化学发展战略,邀请研讨,2014-11-1-2,北京
中国石油大学(华东),邀请报告,2014-4-23,青岛
辽宁大学,邀请报告,2014-7-2,沈阳
济南大学,客座教授邀请报告,2014-10-10,济南
The 15th International Congress of Quantum Chemistry, June 8-13, 2015, Beijing
2015 Shanghai Symposium on Frontiers in Computational Chemistry, Shanghai New York University, August 24 - 26, 2015, Shanghai
Shanghai New York University, Invited talk for biweekly seminar, Sept 16, 2015, Shanghai 

中国石油大学(华东),邀请报告,2016-6,青岛

第30届中国化学会学术年会(及理论化学专业委员会会议),嘉宾,2016-7,大连

第八届国际分子模拟与信息技术应用学术会议,邀请报告,分会主持,2016-9-24,大连

第七届海峡两岸理论与计算化学会议,邀请报告,2016-Oct-14-17,长沙





【主讲课程】

 
结构化学(本科)、量子化学、群论、统计热力学、分子模拟、计算化学方法、理论有机化学 等
以及与 生物化学和蛋白质DNA分子作用机制 有关的课程

 

【研究领域和兴趣】

  

▲▲▲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▲▲▲

主要是应用各种理论化学原理和方法特别是结合分子模拟研究各类生物体的生物化学问题,从分子水平上开发生命相关过程的机制。此方面的研究主要包括: 
(1)电荷传输机理与调控: 主要围绕生物体系中发生的电荷/质子/能量转移以及 荷电粒子传输的热动力学问题,开发其传输机制以及调控作用;
(2)生物信息传递:探讨基于电荷传输、能量传递与储存所引发的生物信息传递机制、信号传导途径;
(3)生物大分子模式识别,以及与堆积折叠有关的耦合作用研究;
(4)蛋白质-DNA相互作用以及对DNA复制、转录以及蛋白质合成过程中的调控作用研究;
(5)离子、药物分子输送机制
(6)开发几类酶催化过程:主要包括光合反应过程(PSII)和呼吸过程(CcO)中的荷质传递;紫膜质(bacteriorhodopsin)的质子泵原理;生物活性离子泵及通道等。


▲▲▲功能材料化学-功能生物分子基分子材料设计▲▲▲

基于生物分子的功能性,设计适用于功能纳米材料及纳米器件的分子基材料,开发其相关化学、物理及生物问题。另外,应用各种化学原理和方法研究与纳米粒子形貌、生长等有关热动力学问题,探讨各类形貌的纳米粒子的生长及其调控机制,开发结构特征与材料宏观功能性之间的内在联系。

目前主要从事DNA基及碳基修饰及设计;功能性质开发;等。

 

【主要论著】


多年来发表论文200余篇,部分列举如下:

  1. Yiwei Feng, Fengying Zhang, Xinyu Song and Yuxiang Bu* Diradicalized biphenyl derivative carbon-based material molecules: exploring the tuning effects on magnetic couplings. Phys. Chem. Chem. Phys., 2017, 19, 5932-5943.  DOI: 10.1039/c6cp08201g.
  2. Changzhe Zhang, Yuxiang Bu* Efficient Floating Diffuse Functions for Accurate Characterization of the Surface-Bound Excess Electronsin Water Cluster Anions. Phys. Chem. Chem.Phys., 2017, 19, 2816-2825.  DOI: 10.1039/c6cp07628a.
    =========================== 2016 ===============================
  3. Changzhe Zhang, Yuxiang Bu*  Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functions.  PhysChemChemPhys, 2016, 18, 23812-23821.
  4. Ru Zhang, Yuxiang Bu*  Bifurcate localization modes of excess electron in aqueous Ca2+  amide solution revealed by ab initio molecular dynamics simulation: towards hydrated electron versus hydrated amide anion. PhysChemChemPhys, 2016, 18, 18868-18879.
  5. Fengying Zhang, Yiwei Feng, Xinyu Song* and Yuxiang Bu  Computational insights into intriguing vibration-induced pulsing diradical character in perfluoropentacene and the perfluorination effect. PhysChemChemPhys, 2016, 18, 16179-16187.
  6. Yiwei Feng, Fengying Zhang, Xinyu Song, and Yuxiang Bu* Molecular Vibrations Induced Potential Diradical Character inHexazapentacene. J. Phys.Chem. C. 2016, 120, 10215-10226.
  7. Shoushan Wang, Peiwen Zhao, Changzhe Zhang, and Yuxiang Bu* Mechanisms Responsible for High Energy Radiation Induced Damage to Single-Stranded DNA Modified by Radiosensitizing 5‑Halogenated Deoxyuridines. J. Phys. Chem. B 2016, 120, 2649−2657.
  8. Shoushan Wang, Peiwen Zhao, Changzhe Zhang, and Yuxiang Bu*  The Equally Important Role of Adenine Derivatives to That of Pyrimidine Derivatives in Near-0 eV Electron-Induced DNA Lesions. ChemPhysChem 2016, 17, 1669-1677.
  9. Nan Lu, Yuxiang Bu* andHuatian Wang Intensifiedeffects of multi-Cu modification on the electronic properties of the modifiedbase pairs containing hetero-ring-expanded pyrimidine Bases. Phys. Chem. Chem.Phys., 2016, 18, 2913-2923.
  10. Peiwen Zhao and Yuxiang Bu* DNA bases ring-expanded with acyclopentadiene free radical: a theoretical investigation of building blockswith diradical character. Org. Biomol. Chem., 2016,14, 542–555.
  11. Wenming Sun, Liang Zhang, Jing Liu, Hong Wang, Yuxiang BuFirst-principles investigation of mechanical, thermodynamic and electronicproperties of FeSn5 and CoSn5 phases. Comput. Mat. Sci. 2016, 111, 175–180.
    =============================2015==============================
  12. Mei Wang, Jing Zhao,Laibin Zhang, Xiyu Su, Hanlei Su, Yuxiang Bu* Intriguing radical–radicalinteractions among double-electron oxidized adenine–thymine base pairs. Chem.Phys. Lett., 2015, 619, 223–229.
  13. Mei Wang, Jun Wang, Yuxiang Bu* Metastable Hydrogen-bonds Featuring Negative DissociationEnergies in Protein-bound DNA in Hole Migration. Chem. J. Chin. Univ., 2015, 11, 22712282. (invited paper,纪念唐敖庆先生诞辰100周年)
  14. Changzhe Zhang and Yuxiang Bu* Excess electron interaction withradiosensitive 5-bromopyrimidine in aqueous solution: a combined ab initio molecular dynamicsand time-dependent wave-packet study. Phys. Chem. Chem. Phys., 2015, 17, 1979719805.
  15. Shoushan Wang, Changzhe Zhang, Peiwen Zhao, and YuxiangBu* Efficient and Substantial DNA Lesions From Near 0 eVElectron-Induced Decay of the O4Hydrogenated Thymine Nucleotides: A DFT Study. J.Phys. Chem. B, 2015, 119, 1397113979.
  16. Jing Zhao, Mei Wang, Aiyun Fu, Hongfang Yang, and Yuxiang Bu* Hydrated ElectronTransfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio MolecularDynamics Simulations. ChemPhysChem, 2015, 16,2348–2356.
  17. Hongfang Yang, Mengzhen Chen, Xinyu Song* and Yuxiang Bu Structuralfluctuation governed dynamic diradical character in pentacene. Phys. Chem. Chem.Phys., 2015, 17, 13904—13914.
  18. FengyingZhang, Xinyu Song,* and Yuxiang Bu Redox-Modulated MagneticTransformations between Ferro- and Antiferromagnetism in Organic Systems:Rational Design of Magnetic Organic Molecular Switches. J. Phys. Chem. C 2015, 119, 2793027937.
  19. Xiuxiu Wu, Liang Gao,Jinxiang Liu, Hongfang Yang, Shoushan Wang and Yuxiang Bu* Excess electron reactivity in amino acid aqueous solutionrevealed by ab initio molecular dynamics simulation:anion-centered localization and anion-relayed electron transfer dissociation. Phys. Chem. Chem.Phys., 2015, 17, 2685426863.
  20. Wenming Sun, Liang Zhang, Jing Liu, Hong Wang, Yan Zuo,Yuxiang Bu First-principle study of the electronic structures and opticalproperties of six typical hexaferrites. Comput. Mat. Sci., 2015, 105, 27–31.
  21. Ru Zhang, Jinxiasng Liu,Hongfang Yang, Shoushan Wang, Meng Zhang, Yuxiang Bu*
    Computational Insights to Charge Relaying Properties of β-Turn Peptides inProtein Charge Transfers.
    ChemPhysChem, 2015, 16, 436-446.


    =============================2014============================================
  22. Jinxiang Liu, Robert I. Cukier, Yuxiang Bu*, and Yuan Shang
    Glucose-Promoted Localization Dynamics of Excess Electrons in Aqueous Glucose Solution Revealed by Ab Initio Molecular Dynamics Simulation______J. Chem. Theory Comput., 2014,10, 4189.
  23. Xiaohua Chen and Yuxiang Bu*
    Single- versus Multi-Proton-Coupled Rydberg-State Electron Transfer in Amine Clusters______J. Phys. Chem. C, 2014, 118 (33), 18861–18867.
  24. Xiaohua Chen,* Guangcai Ma, Weichao Sun, Hongjing Dai, Dong Xiao, Yanfang Zhang, Xin Qin, Yongjun Liu,* and Yuxiang Bu
    Water Promoting Electron Hole Transport between Tyrosine and Cysteine in Proteins via a Special Mechanism: Double Proton Coupled Electron Transfer______J. Am. Chem. Soc. 2014, 136, 4515-4524.
  25. Xiaoli Sun, Caiyun Geng, Ruiping Huo, Ulf Ryde, Yuxiang Bu, and Jilai Li*
    Large Equatorial Ligand Effects on C−H Bond Activation by Nonheme Iron(IV)-oxo Complexes______J. Phys. Chem. B 2014, 118, 1493−1500.
  26. Hongfang Yang, Jing Zhao, Xinyu Song*, Yuxiang Bu*
    Computational design of the magnetism-tunable oligobenzylic carbanion complexes______Theor Chem Acc, 2014, 133,1460.
  27. Ping Liu, Jing Zhao, Jinxiang Liu, Meng Zhang, and Yuxiang Bu*
    Ab Initio Molecular Dynamics Simulations Reveal Localization and Time Evolution Dynamics of an Excess Electron in Heterogeneous CO2-H2O Systems______J Chem Phys, 2014, 140, 044318. 
  28. Haiying Liu, Genqin Li, Peng Zhao, Gang Chen, and Yuxiang Bu*
    Rational Design of Outer-Expanded Purine Analogues as Building Blocks of DNA-Based Nanowires with Enhanced Electronic PropertiesInternational______Int J Quantum Chem, 2014, DOI: 10.1002/qua.24690
  29. Shoushan Wang, Jinxiang Liu, Changzhe Zhang, Li Guo, Yuxiang Bu*
    The Crucial Role of Solvent-Impacted Molecular Anionic Resonances in Controlling Protonation Modes in the Acetonitrile-Water Anionic Cluster Revealed by Ab Initio Molecular Dynamics Simulations______J Phys Chem A, 2014, 118, 9212.


    ====================2013===============================
  30. Jinxiang Liu, Zhiping Wang, Meng Zhang, Robert I. Cukier, and Yuxiang Bu*
    Excess dielectron in an ionic liquid as a dynamic bipolaron______Phys Rev Lett  2013, 110(10), 107602.
  31. Jinxiang Liu, Robert I. Cukier, Yuxiang Bu*
    Bending Vibration-Governed Solvation Dynamics of an Excess Electron in Liquid Acetonitrile Revealed by Ab Initio Molecular Dynamics Simulation______
    J Chem Theory Comput  2013, 9, 4727-4734.
  32. Jing Zhao, Mei Wang, Hongfang Yang, Meng Zhang, Ping Liu, and Yuxiang Bu*
    RadicalRadical Interactions among Oxidized Guanine Bases Including Guanine Radical Cation and Dehydrogenated Guanine Radicals______J Phys Chem B, 2013, 117, 10698-10710.
  33. Mei Wang, Jing Zhao, Yuxiang Bu*
    Theoretical Exploration of Structures and Electronic Properties of Double-Electron Oxidized Guanine–Cytosine Base Pairs with Intriguing Radical-Radical Interactions______PhysChemChemPhys 2013, 15, 18453-18463.
  34. Meng Zhang, Jing Zhao, Hongfang Yang, Ping Liu, Yuxiang Bu*
    A 310-Helical Peptide Acting as a Dual Relay for Charge Hopping Transfer in Proteins______J Phys Chem B, 2013, 117, 6385-6393. 
  35. Lianwen Zhou, Yuxiang Bu*
    Excess Electron Capture by Hydrated Histidine Side-Chain Group______Comput  Theor Chem, 2013, 1016, 54-61.
  36. Jing Zhao, Hongfang Yang, Meng Zhang, and Yuxiang Bu*
    Interactions of Amino Acids with Oxidized Guanine in the Gas Phase Associated with the Protection of Damaged DNA______ChemPhysChem, 2013, 14(5), 1031-1042.
  37. Meng Zhang, Jing Zhao, Jinxiang Liu, Lianwen Zhou, and Yuxiang Bu*
    Coexistence of Solvated Electron and Benzene-Centered Valence Anion in the Negatively Charged Benzene-Water Clusters______J Chem Phys, 2013, 138, 014310.

    ====================2012===============================

  38. Zhiping Wang, Jinxiang Liu, Meng Zhang, R. I. Cukier, Yuxiang Bu* 
    Solvation and evolution dynamics of an excess electron in supercritical CO2______
    Phys Rev Lett 2012, 108(20),207601. 
  39. Boran Han, Xiaohua Chen, Jing Zhao, Yuxiang Bu* 
    A Peptide Loop and An alpha-Helix N-terminal Serving as Alternative Electron Hopping Relays in Proteins______PhysChemChemPhys 2012, 14,15849-15859.
  40. Jing Zhao, Li Han, Hongfang Yang, Jinxiang Liu, Yuxiang Bu*
    Rational Design for Building Blocks of DNA-Based Conductive Nanowires through Multi-Copper Incorporation into Mismatched Base Pairs______ChemPhysChem 2012, 13(14), 3293-3302.
  41. Li Han, Hongfang Yang, Jing Zhao, Yuxiang Bu*
    Radicalized DNA Bases through Ring-Expansion Modification: An Intriguing Class of Building Blocks for the Magnetic DNA Nanowires______J Phys Chem C, 2012, 116 (44), 23214–23223.
  42. Hongfang Yang, Li Han, Jing Zhao, Xinyu Song*, Qisheng Song, Yuxiang Bu
    Magnetism-Tunable Oligoacene Dioxide Diradicals: An Intriguing Class of Promising Magnetic Oligoacene-like Molecules______ChemPhysChem, 2012, 13(18), 4148-4154. 
  43. 步宇翔 
    离子液中溶剂化电子的结构及其演化动力学______ 化学进展,2012,24(6), 1094-1104 (
    特邀综述,第十一届全国量子化学会议特邀专辑).
  44. Hongfang Yang, Qisheng Song, Xinyu Song*, Yuxiang Bu* 
    Multi-Zinc-Expanded Graphene Patches: Tetraradical Versus Diradical Character ______J. Comput. Chem.
    2012, 33, 1773-1780.
  45. Wenchao Li, Zhenwei Zhang, Hongfang Yang, Xiuxiu Wu, Jinxiang Liu, and Yuxiang Bu* 
    Trapping of excess electrons at the microhydrated protonated amino groups in proteins______J Chem Phys 2012, 136, 105101.
  46. Hongfang Yang, Qisheng Song, Wenchao Li, Xinyu Song,* and Yuxiang Bu*
    Multi-Zinc-Expanded Oligoacenes: An Intriguing Class of Well-Defined Open-Shell Singlet Diradicals______ J Phys Chem C 2012, 116, 5900-5907.
  47. Zhenwei Zhang, et al Yuxiang Bu* 
    DFT Studies On The Mechanism Of The Conversion Of Thiols Into Disulfides And Dihydrogen Catalyzed By Cpmn(CO)3 Complex______J Organomet Chem 2012, 706/707, 89-98.
  48. Wenming Sun, Yuxiang Bu*, Yixuan Wang*
    Interaction and Protection Mechanism between Li@C60 and Nucleic Acid Bases (NABs): Performance of PM6-DH2 on Noncovalent Interaction of 
    NABs-Li@C60_____J Comput Chem 2012, 33, 490-501.

    ====================2011===============================

  49. 步宇翔 
    生物理论化学中的挑战性科学问题及机遇----生物体内质能输运及信息传递机制开发与模拟______《物理化学学科前沿与展望》,中国化学科学丛书,国家自然科学基金委员会化学科学部组编,杨俊林、高飞雪、田中群主编,科学出版社,北京,2011
    邀稿)。
  50. 步宇翔
    蛋白质电子跳跃转移与溶剂化电子结构______山东大学学报(理学版)110年校庆刊邀稿,2011,Vol.46, No.10 (
    Feature Articles invited).
  51. Haiying Liu, Genqin Li, Hongqi Ai, Jilai Li, and Yuxiang Bu*
    Electronic Enhancement Effect of Copper Modification of Base Pairs on the Conductivity of DNA______ J Phys Chem C 2011, 115, 22547.
  52. Haiying Liu, Genqin Li, Laibin Zhang, Jilai Li, Meishan Wang, and Yuxiang Bu*
    Electronic Promotion Effect of Double Proton Transfer on Conduction of DNA through Improvement of Transverse Electronic Communication of Base Pairs______J Chem Phys 2011, 135,134315.
  53. Zhenwei Zhang, Yuxiang Bu*
    Arylation Of Styrene Derivatives Using Aryliron Complexes [Cpfe(CO)2Ar] Revealed By Density Functional Theory Calculations: Fe(Ⅱ)-Assisted Group Exchange Through Fe-C Bond Cleavage And Fe-X Bond Formation______J Organomet Chem 2011, 696(24), 3852-3860.
  54. Li Han, Yuxiang Bu*
    Computational Design of the Ring-Expanded Pyrimidine-Based DNA Motifs with Improved Conductivity______PhysChemChemPhys 2011, 13, 5906-5914.
  55. Wenming Sun, Yuxiang Bu*, Yixuan Wang*
    On the Binding Strength Sequence for Nucleic Acid Bases and C60 with Density Functional and Dispersion-corrected Density Functional Theories: Whether C60 Could Protect Nucleic Acid Bases from Radiation-Induced Damage?______ J Phys Chem C 2011, 115, 3220-3228.
  56. Genqin Li, Haiying Liu, Xiaohua Chen, Laibin Zhang, Yuxiang Bu*
    Multi-Copper-Mediated DNA Base Pairs Acting as Suitable Building Blocks for the DNA-Based Nanowires______ J Phys Chem C 2011, 115, 2855-2864.
  57. Ping Li,* Zhiying Ma, Weihua Wang, Yazhou Zhai, Haitao Sun, Siwei Bi and Yuxiang Bu*
    Theoretical studies on the coupling interactions in H2SO4...HOO....(H2O)n (n = 0–2) clusters: toward understanding the role of water molecules in the uptake of HOO. radical by sulfuric acid aerosols______PhysChemChemPhys 2011, 13, 941-953.
  58. Huifang Li, Laibin Zhang, Li Han, Wenming Sun, Yuxiang Bu*
    Internucleotide J-Couplings and Chemical Shifts of the NH…N Hydrogen-Bonds in Radiation-Damaged Guanine-Cytosine Base Pairs______ J Comput Chem 2011, 32, 1159-1169.
  59. Ping Li*, Zhiying Ma, Weihua Wang*, Rui Song, Yazhou Zhai, Siwei Bi, Haitao Sun, Yuxiang Bu*
    Theoretical studies on the electron capture properties of H2SO4⋅⋅⋅HOO• complex and implications for the alternative source of the formation of HOOH______PhysChemChemPhys 2011, 13, 5931-5939.

    ====================2010===============================
  60. Xiaohua Chen, Laibin Zhang, Liang Zhang, Wenming Sun, Zhenwei Zhang, Haiying Li, Yuxiang Bu*, Robert I. Cukier*
    α-Helix C-Terminus Can Act as a Relay to Mediate Long-Range Hole-Migration in Proteins______
    J Phys Chem Letters, 2010, 1, 1637-1641.
  61. Yuxiang Bu*
    Peptides-assisted charge transfers in proteins: relay mechanism and its controllability______
    Frontiers of Chemistry in China, 2010, 5(3), 309-324.(Feature Articles invited).
  62. Jun Wang, Huifang Li, Liang Zhang and Yuxiang Bu*
    Unexpected dissociation energetics of the Na+ counterion from GC motifs in DNA hole-migration______PhysChemChemPhys 2010, 12, 13099. 
  63. Laibin Zhang, Xiaohua Chen, Haiying Liu, Li Han, Robert I Cukier, Yuxiang Bu*
    Exploration of Biological Micro-Surrounding Effect on the Excited States of a Size-Expanded Fluorescent Base x-Cytosine in DNA______ J Phys Chem B 2010, 114, 3726-3734.
  64. Ping Li*, Zhitao Shen, Weihua Wang, Zhiying Ma, Siwei Bi, Haitao Sun, Yuxiang Bu* 
    The capture of .H and .OH radicals by vitamin C and implications for the new source for the formation of the anion free radical______ PhysChemChemPhys, 2010, 12, 5256-5267.
  65. Haiying Liu, Xiaohua Chen and Yuxiang Bu*  
    Redox-Induced Configuration Conversion for Thioacetamide Dimer Can Function as A Molecular Switch______ J Comput Chem 2010, 31, 2533-2539.
  66. Ping Li*, Zhi-Ying Ma, Wei-Hua Wang, Zhi-Tao Shen, Si-Wei Bi, Hai-Tao Sun, and Yu-Xiang Bu*
    Coupling Interactions between Sulfurous Acid and the Hydroperoxyl Radical ______ChemPhysChem,2010, 11, 696-705.
  67. Peng Lian, Limin Angela Liu, Yongxiang Shi*, Yuxiang Bu*, Dongqing Wei* 
    Tethered-Hopping Model for Protein-DNA Binding and Unbinding Based on Sox2-Oct1-Hoxb1 Ternary Complex Simulations______ Biophys J, 2010, 7, 1285-1293.
  68. Jun Wang, Lixiang Sun, Yuxiang Bu* 
    Negative Dissociation Energy Phenomenon of Metastable H-Bonds as Revealed in Triplex DNA Hole Migration______ J Phys Chem B 2010, 114, 1144-1147.
  69. Laibin Zhang, Huifang Li, Jilai Li, Xiaohua Chen, Yuxiang Bu* 
    Absorption and Fluorescence Emission Spectroscopic Characters of Naphtho-Homologated yy-DNA Bases and Effect of Methanol Solution and Base Pairing______ J Comput Chem 2010, 31, 825-836.
  70. Zhiping Wang, Liang Zhang, Robert I. Cukier, Yuxiang Bu* 
    States and Migration of an Excess Electron in a Pyridinium-Based Room-Temperature Ionic Liquid: An Ab Initio Molecular Dynamics Simulation Exploration______ PhysChemChemPhys, 2010, 12, 1854-1861.
    (invited). 

    ====================2009===============================
  71. Y. Bu and R. I. Cukier, “Computational Studies: Proton/Water Coupling to Metals in Biological Reaction Mechanisms”,  in Computational Inorganic and Bioinorganic Chemistry (Encyclopedia of Inorganic Chemistry),  ed. by E. I. Solomon, R. A. Scott and R. B. King, Chichester, UK, John Wiley & Sons, Ltd pp 363-372, 18 September 2009 (invited review).
  72. Xiaohua Chen, Laibin Zhang, Liang Zhang, Jun Wang, Haiying Liu and Yuxiang Bu* 
    Proton-Regulated Electron Transfers from Tyrosine to Tryptophan in Proteins: Through-bond Mechanism versus Long-Range Hopping Mechanism______ J Phys Chem B 2009, 113, 16681-16688.
  73. Zhiping Wang, Liang Zhang, Xiaohua Chen, Robert I. Cukier, and Yuxiang Bu* 
    Excess Electron Solvation in an Imidazolium-Based Room-Temperature Ionic Liquid Revealed by Ab Initio Molecular Dynamics Simulations______ J Phys Chem B (Letters) 2009, 113, 8222-8226.
  74. Xiaohua Chen, Dianxiang Xing, Liang Zhang, Zhiping Wang, Robert I. Cukier, Yuxiang Bu* 
    Metal Ions Regulate Radical Type and Proton-Coupled Electron Transfer Channel: σ-radical vs π-radical and σ-Channel vs π-Channel in the Imide Units______ J Comput Chem 2009, 30, 2694-2705.
  75. Li Han, Huifang Li, Robert I. Cukier, Yuxiang Bu* 
    Hetero-Ring-Expansion Design for Adenine-Based DNA Motifs: Evidence from DFT Calculations and Molecular Dynamics Simulations______ J Phys Chem B 2009, 113, 4407-4412.
  76. Yongqi Huang, Huifang Li, Yuxiang Bu* 
    Molecular Dynamics Simulation Exploration of Cooperative Migration Mechanism of Calcium Ions in Sarcoplasmic Reticulum Ca2+-ATPase______ J Comput Chem 2009, 30, 2136-2145.
  77. Laibin Zhang, Huifang Li, Xiaohua Chen, Robert I. Cukier, Yuxiang Bu* 
    Absorption and Fluorescence Emission Spectroscopic Characters of Size-expanded yDNA Bases and Effect of Deoxyribose and Base Pairing______ J Phys Chem B 2009, 113, 1173.
     

    ====================2008===============================

  78. Wenming Sun, Yuxiang Bu*, Yixuan Wang* 
    Interaction between Glycine/Glycine Radicals and Intrinsic/Boron-Doped (8,0) Single-Walled Carbon Nanotubes: A Density Functional Theory Study ______ J Phys Chem B 2008, 112, 15442-15449.
  79. Xiaohua Chen, Liang Zhang, Zhiping Wang, Yuxiang Bu*, et al 
    Relay Stations for Electron Hole Migration in Peptides: Possibility for Formation of Three-Electron Bonds along Peptide Chains______ J Phys Chem B 2008, 112, 14302-14311.
  80. Laibin Zhang, Yuxiang Bu*
    Photophysical Characters of Rationally Designed Hetero-Ring-Expanded Guanine Analogs and Effect of Cytosine Pairing______ J Phys Chem B 2008, 112, 10723-10731.
  81. Huifang Li, Robert I. Cukier, and Yuxiang Bu*
    Remarkable Metal Counterion Effect on the Internucleotide J-Couplings and Chemical Shifts of the N-H...N Hydrogen Bonds in the W-C Base Pairs______ J Phys Chem B 2008, 112, 9174-9181.
  82. Zhaoxia Mou, Ping Li *, Yuxiang Bu*, et al
    Investigations of Coupling Characters in Ionic Liquids Formed between the 1-Ethyl-3-methylimidazolium Cation and the Glycine Anion______ J Phys Chem B 2008, 112(16), 5088-5097.
  83. Liang Zhang, Shihai Yan, R. I. Cukier, and Yuxiang Bu*
    Solvation of Excess Electrons in LiF Ionic Pair Matrix: Evidence for a Solvated Dielectron from Ab Initio Molecular Dynamics Simulations and Calculations______ J Phys Chem B 2008, 112(12), 3767-3772.
  84. Dianxiang Xing,* Yuxiang Bu,* Xuejie Tan
     Characterizing the Properties of the N7,N9-Dimethylguaninium Chloride Ion Pairs: Prospecting for the Design of a Novel Ionic Liquid______ J Phys Chem A 2008, 112, 106-116.
  85. Dianxiang Xing,* Xuejie Tan, Xiaohua Chen, Yuxiang Bu *
    Theoretical Study on the Gas-Phase Acidity of Multiple Sites of Cu+-Adenine and Cu2+-Adenine Complexes______ J Phys Chem A 2008, 112, 7418–7425.
     

    ====================2007===============================

  86. Xiaohua Chen, Yuxiang Bu* 
    Cation-Modulated Electron-Transfer Channel: H-Atom Transfer vs Proton-Coupled Electron Transfer with a Variable Electron-Transfer Channel in Acylamide Units______J Am Chem Soc, 2007, 129 (31),9713-9720.
  87. Feng Xiang, Robert I. Cukier, and Yuxiang Bu*  
    Ca2+ Selectivity of the Sarcoplasmic Reticulum Ca2+-ATPase at the Enzyme-Water Interface and in the Ca2+ Entrance Channel______ J Phys Chem B, 2007, 111, 12282-12293.
  88. Jinmei Zhang, Robert I. Cukier, and Yuxiang Bu* 
    Rational Design of Hetero-ring-Expanded Guanine Analogs with Enhanced Properties for Modified DNA Building Blocks______ J Phys Chem B, 2007, 111(28), 8335-8341.
  89. Dianxiang Xing, Xiaohua Chen and Yuxiang Bu*
    Pairing strength and proton characters of the N7,N9-dimethylated GC and AT base pairs: a density functional theory investigation______ New J. Chem., 2007, 31, 1514-1524.
  90. Dianxiang Xing, Lixiang Sun, Robert I. Cukier, and Yuxiang Bu* 
    Theoretical Prediction of the p53 Gene Mutagenic Mechanism Induced by trans-4-Hydroxy-2-nonenal______ J Phys Chem B, 2007, 111(19), 5362.
  91. Lixiang Sun, Robert I. Cukier, and Yuxiang Bu* 
    Factors Determining the Deriving Force of DNA Formation: Geometrical Differences of Base Pairs, Dehydration of Bases, and the Arginine Assisting______ J Phys Chem B, 2007, 111(7), 1802.
  92. Huichun Liu, Liang Zhang, Ping Li, Robert I. Cukier, and Yuxiang Bu* 
    Exploration of the Ca2+ Interaction Modes of the Nifedipine Calcium Channel Antagonist______ ChemPhysChem 2007, 8, 304-314.
  93. Shihai Yan, Liang Zhang, Robert I. Cukier, and Yuxiang Bu* 
    Exploration on Regulating Factors for Proton Transfer along Hydrogen-Bonded Water Chains______ ChemPhysChem 2007, 8, 944-954.
     

    ====================2006-and-before======================

  94. Huifang Li, Yuxiang Bu*, Shihai Yan, Ping Li, and Robert I. Cukier 
    Proton Character of the Peptide Unit in the Ca2+-Binding Sites of Calcium Pump______J. Phys. Chem. B 2006, 110, 11005-11013
  95. Shihai Yan, Yuxiang Bu*, Robert I. Cukier
    Electron bridging dihydrogen bond in the imidazole-contained anion derivatives______ J Chem Phys 2006,124, 124314.
  96. Shihai Yan, Yuxiang Bu*
    Coupling Properties of Imidazole Dimer Radical Cation Assisted by Embedded Water Molecule: Toward Understanding of Interaction Character of Hydrogen-Bonded Histidine Residue Side-chains______ J Chem Phys, 2005,122, 184324.
  97. Shihai Yan, Yuxiang Bu*, Ping Li
    Electronic Effect on Protonated Hydrogen-Bonded Imidazole Trimer and Corresponding Derivatives Cationized by Alkali Metals (Li+, Na+, and K+)______ J Chem Phys, 2005, 122, 054311.
  98. Lixiang Sun, Yuxiang Bu*
    Marked Variations of Dissociation Energy and H-Bond Character of the Guanine-Cytosine Base Pair Induced by One-Electron Oxidation and Li+ Cation Coupling______ J Phys Chem B, 2005, 109, 593-600.
  99. Feng Xiang, Yuxiang Bu*, Hongqi Ai, Ping Li
    The Coupling Character of Ca2+ with Glutamic Acid: Implication for the Conformational Behavior and Transformation of Ca2+-ATPase in Transmembrane Ca2+-channel______ J Phys Chem B, 2004, 108, 17628.
  100. Ping Li, Yuxiang Bu*
    Double Proton Transfer and One-electron Oxidation Behaviors in Double H-Bonded Glycinamide-Formamidine Complex and Comparison with Biological Base-Pair______ J Phys Chem B, 2004, 108, 16976.
  101. Hongqi Ai, Yuxiang Bu*
    Reservation energy bonds and structural stability of series of multihydrated (nH2O=1-10) glycine-H+M+ (M = Li, Na, or K) complexes______ J Phys Chem B, 2004, 108(4), 1241-1254.
  102. Ping Li, Yuxiang Bu*
    Investigations of Double Proton Transfer Behavior between Glycinamide and Formamide using Density Functional Theory______ J Phys Chem A,2004,108, 10288.
  103. Ping Li, Yuxiang Bu*
    Multiwater-Assisted Proton Transfer Study on Glycinamide in Solution using Density Functional Theory______ J Phys Chem B, 2004, 108, 18088.
  104. Yuxiang Bu, R.I. Cukier
    Effects of Donors and Acceptors on the Energetics and Mechanism of Proton, Hydrogen, and Hydride Release from Imidazole______ J Phys Chem B, 2004, 108, 10089.
  105. Zhiqiang Li, Yuxiang Bu*, Hongqi Ai, Ping Li
    Water-Assisting Proton Transfer Isomerization of the HNO/HON System in the Singlet State: On the Number of the Effective Water Molecules______ J Phys Chem B, 2004, 108, 11732.
  106. Hongqi Ai, Yuxiang Bu*
    Hydrates of the most stable gas-phase mono- and di-protonated glycine derivatives: Origin of no reservation energy bond in glycine-2H2+______ J Chem Phys, 2004,120(5), 2208-2214.
  107. Hongqi Ai, Yuxiang Bu*, Ping Li, Lixiang Sun
    Marked increments of stability and proton affinity of the protonated, zwitterionic glycine induced by the attachment of two excess electrons______ J Phys Chem A, 2004, 108(18), 4156-4162.
  108. Hongqi Ai, Yuxiang Bu*, Ping Li, Zhiqiang Li
    Fragmentation and deformation mechanism of glycine isomers in gas phase: Investigations of charge effect______ J Chem Phys, 2004, 120, 11600-11614.
  109. Ping Li, Yuxiang Bu*, Hongqi Ai
    Density functional studies on conformational behaviors of glycinamide in solution______ J Phys Chem B, 2004, 108(4), 1405-1413.
  110. Ping Li, Yuxiang Bu*, Hongqi Ai
    Theoretical determinations of ionization potential and electron affinity of glycinamide using density functional theory______ J Phys Chem A, 2004, 108(7), 1200-1207.

 











【科研项目】

1. 国家自然科学基金  生物介质中溶剂化电子的结构、动力学及反应性理论研究、16.1-19.12、主持
2. 国家自然科学基金  基于核碱修饰的磁性DNA 分子设计及其磁耦合机制理论探索、14.1-17.12、主持
3. 国家高科技发展规划项目(973)、05.1-08.12、参与者
4. 国家自然科学基金(重点项目) 生物大分子分子识别及质能传递过程研究、07.1-10.12、主持
5. 国家自然科学基金 核酸碱基结构修饰的分子设计及其新型DNA结构性质理论表征、10.1-12.12、主持
6. 山东大学自主创新交叉学科培育项目 微生物脱硫酶结构功能的开发、
    设计模拟与脱硫机制的研究、10.1-12.12、参与者
7. 教育部“新世纪优秀人才支持计划”专项基金、05.1-07.12、主持
8. 国家自然科学基金 与生物体中离子跨膜传输相关的钙泵及钙通道机制研究、06.1-08.12、主持
9. 国家自然科学基金 生物分子荷质协同传递机理及调控研究、03.1-05.12、主持
10. 国家自然科学基金 荷移功能配合物的荷移机制与调控研究、00.1-02.12、主持
11. 教育部博士点基金 生物体系电荷传输分子动力学模拟研究、04.1-06.12、主持
12. 教育部归国留学人员科研启动基金、05.1-06.12、主持
13. 山东省自然基金重点项目 生物大分子耦合机制及电荷传输过程的调控研究、04.1-06.12、主持
14. 美国NIH基金 蛋白质结构的动力学模拟研究、参与者



 



【科研成果】


早期的研究工作:我们电荷转移研究始于1992年,作为早期的主要贡献就是发展了电荷转移新的活化模型。其代表性的成果发表在:J Phys Chem 1994,98,2290;   J Phys Chem 1994,98,5049;   J Phys Chem 1995,99,11650;   J Phys Chem 1996,100,18093;   J Phys Chem A 1997,101,1198;   J Phys Chem A 1999,103, 4485;   J Comput Chem 1999,20,989. 

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《J. Am. Chem. Soc.》《Phys Rev Lett》《J. Phys. Chem. A/B/C/Letters》《J Comput Chem》《J. Chem. Phys.》《ChemPhysChem》等国际核心刊物上发表重要学术论文 100 余篇,其中 IF>3 80 余篇、仅《J. Chem. Phys.》《J. Phys. Chem. A/B/C》两国际著名刊物上发表 50 余篇,受到国际同行较高的评价。

-------------------------------------------------------------------------------------------------------------------------------------
_“DNA复制驱动力及酶调控机制”研究成果被J. Phys. Chem. B杂志选为2007年第一季度“Most-Accessed Articles”,并位列第一。
_“金属离子调控荷质协同传递”研究成果被《科学通报》(2007年第16期)研究动态栏目专文介绍。
_  鉴于“过剩电子在离子液中的行为”方面的特色工作被PhysChemChemPhys主编邀请撰文(PCCP, 2010, 12,1854)。
_  鉴于在蛋白质电荷转移方面的特色工作被Frontiers Of Chemistry in China编辑邀请撰写Feature ArticleFCC, 2010, 5(3), 309-324)。
_  鉴于在电荷转移理论、计算与模拟研究方面的特色工作被《山东大学学报(理学版)》110年校庆专辑
邀请撰写特色评述性文章。
_  鉴于在生物荷质能转递理论研究方面的特色工作被《化学进展
编辑邀请撰写综述评论性文章(量子化学专辑)。
_  鉴于在质子转移研究方面的特色工作被PhysChemChemPhys编辑邀请撰写"Hydrogen Bonding in Electronically Excited States" 主题的相关论文。

-------------------------------------------------------------------------------------------------------------------------------------



学术奖励及学术荣誉

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
山东省教育厅科技进步奖一等奖 4 项、二等奖 4
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)
山东大学优秀研究生指导教师(2006, 2009连续两届)
教育部创新团队(2007)
国家重点学科-物理化学(2007)
山东省优秀研究生指导教师(2009)   等多项荣誉称号和奖励。



课题组培养研究生情况(包括指导的研究生获奖情况)


课题组已指导培养研究生(截至到2016年9月)
:出站博士后 8 人;毕业的博士生 21 人、硕士生 36 人。其中硕士生大部分( 23 人)直博或考取了博士研究生(中国、美国、德国等)。

2004年起毕业的成员(博士及博士后)中有 20 人在高等院校工作、4 人在中科院所或企业工作、2 人在国外(UC-Berkeley,等)作博士后。

指导的参加科研的本科生 13 余人出国美国、英国、加拿大、韩国攻读博士学位,其中 1 人在 Harvard University. 其余大部分在国内攻读研究生学位。

目前已有 11 人晋升为教授、副教授等高级职称,

19人次作为负责人得到国家自然科学基金资助(其中优秀青年基金 1 项、面上项目 7 项、青年项目 11 项)。


目前课题组人员:青年教师 2 人;博士后 1 人;博士生 4 人;硕士生 4


在读期间,研究生们取得了很多很有意义的科研成果,获得了很多具有标志性的奖励或荣誉(部分如下):


全国优秀博士论文提名 1
中国青少年科技创新奖(第二届) 1 人;
中科院奖学金 1 人;
校长奖学金 6 人;
国家奖学金 2 人;
山东省优秀学生 1 人;
山东省优秀毕业生 4 人;
山东省优秀博士论文 2 人;
山东大学优秀博士论文 1 人;
山东大学优秀毕业生 4 人;
山东大学优秀博士生培育计划入选者 1

山东省优秀学士论文 2 人;
山东大学优秀学士论文 2 人;

 

【所获专利】

  •  
  •  

【联合培养情况】


正在与美国Michigan State University、美国Albany State University及美国University of North Texas的教授们联合指导培养博士研究生 5 人。



 

【拟招收研究生情况】

 

2017年拟招收硕士研究生 1-2 人;博士研究生 1-2 人;博士后 2-3 人及访问学者等。


欢迎大家报考!


培养的研究生适合的工作本领域的研究机构的科学研究;高等院校的教学科研;相关企业单位的研发、模拟与设计;等。


可以涉及的领域:化学化工、材料、生物医药、能源、环境、数理统计分析、计算机应用等领域。

Copyright (C) 2014 www.chemnew.sdu.edu.cn All rights reserved.