北京理工大學(xué)

主要研究興趣在計(jì)算生物學(xué)方面，尤其是金屬酶的催化反應(yīng)機(jī)理。運(yùn)用理論化學(xué)手段，主要是密度泛函理論（DFT）方法，研究各種金屬酶的催化反應(yīng)機(jī)理。研究對(duì)象包括多種過(guò)渡金屬酶，有含鎳金屬酶(Methyl-Coenzyme M Reductase, CO dehydrogenase等), 維生素B12依賴(lài)酶 (methionine synthase和Methylmalonyl-CoA mutase), 亞氯酸鹽岐化酶(chlorite mutase)，雙鋅酶(Phosphotriesterase, Glyoxalase II, alkaline phosphatase, and Aminopeptidase from Aeromonas proteolytica), 等等。

承擔(dān)課題：

主持了國(guó)家自然科學(xué)基金項(xiàng)目。參加科技部973項(xiàng)目課題。

入選2015年北京市科技新星計(jì)劃。

獲獎(jiǎng)情況：

2009年，獲得中國(guó)國(guó)家留學(xué)基金管理委員會(huì)頒發(fā)的“2008年度國(guó)家優(yōu)秀自費(fèi)留學(xué)生獎(jiǎng)”。2011年，獲北京理工大學(xué)2010年度“優(yōu)秀青年教師”獎(jiǎng)。

發(fā)表論文：

[1] Hai-Mei Zhang and Shi-Lu Chen*, Include Dispersion in Quantum Chemical Modeling of Enzymatic Reactions: The Case of Isoaspartyl Dipeptidase, J. Chem. Theory Comput., 2015, 11(6), 2525-2535.

[2] Bo Zou, Liang Hao, Lin-Yuan Fan, Zhi-Ming Gao, Shi-Lu Chen*, Hui Li*, Chang-Wen Hu*, Highly efficient conversion of CO2 at atmospheric pressure to cyclic carbonates with in situ-generated homogeneous catalysts from a copper-containing coordination polymer, Journal of Catalysis, 2015, 329, 119-129.

[3] Nan Guo, Jin-Yi Zhong*, Shi-Lu Chen*, Jing-Quan Liu, Qi Min, Rui-Xue Shi, Experimental and theoretical studies of hydrolysis of nerve agent sarin by binuclear zinc biomimetic catalysts, Chemical Physics, 2015, 457, 70-77.

[4] Li-Na Yang, Shi-Lu Chen*, Ze-Sheng Li*, How does the silicon element perform in JD-dyes: a theoretical investigation, J. Mater. Chem. A, 2015, 3, 8308–8315.

[5] Xiaopeng Wang, Lixia Wang, Fei Zhao, Chuangang Hu, Yang Zhao, Zhipan Zhang*, Shilu Chen*, Gaoquan Shi and Liangti Qu*, Monoatomic-thick graphitic carbon nitride dots on graphene sheets as an efficient catalyst in the oxygen reduction reaction, Nanoscale, 2015, 7, 3035–3042.

[6] Li-Na Yang, Hong-Yan Zhou, Ping-Ping Sun, Shi-Lu Chen*, Ze-Sheng Li*, A Promising Candidate with D-A-A-A Architecture as an Efficient Sensitizer for Dye-Sensitized Solar Cells, ChemPhysChem, 2015, 16, 601–606.

[7] Xiaoyu Ma, Bo Zou, Minhua Cao*, Shi-Lu Chen*, Changwen Hu*, Nitrogen-doped porous carbon monolith as a highly efficient catalyst for CO2 conversion, J. Mater. Chem. A, 2014, 2, 18360–18366.

[8] Shi-Lu Chen*, Margareta R. A. Blomberg, Per E. M. Siegbahn*, An Investigation of Possible Competing Mechanisms for Ni-containing Methyl-Coenzyme M Reductase, Phys. Chem. Chem. Phys., 2014, 16, 14029-14035.

[9] Li-Na Yang, Zhu-Zhu Sun, Quan-Song Li, Shi-Lu Chen*, Ze-Sheng Li*, Thomas A. Niehaus, Unsymmetrical Squaraine Dye Containing Dithieno[3,2-b:2′,3′-d]pyrrole as a π-spacer: a Potential Photosensitizer for Dye-Sensitized Solar Cells, Journal of Power Sources, 2014, 268, 137-145.

[10] Shi-Lu Chen*, Rong-Zhen Liao*, Phosphate Monoester Hydrolysis by Trinuclear Alkaline Phosphatase; DFT Study of TransitionStates and Reaction Mechanism, ChemPhysChem, 2014, 15, 2321–2330.

[11] Ying-Nan Chi, Pan-Pan Shen, Feng-Yun Cui, Zheng-Guo Lin, Shi-Lu Chen*, Chang-Wen Hu*, Symmetry Breaking of α-[H2W12O40]6- Depends on the Transformation of Isopolyoxotungstates, Inorg. Chem., 53, 5029–5036, 2014.

[12] Shuo Sun, Ze-Sheng Li, Shi-Lu Chen*, A dominant homolytic O–Cl bond cleavage with low-spin triplet-state Fe(IV)=O formed is revealed in the mechanism of heme-dependent chlorite dismutase, Dalton Transactions, 2014, 43, 973-981.

[13] Li-Na Yang, Zhu-Zhu Sun, Shi-Lu Chen*, Ze-Sheng Li*, Iodinated AlIII-Based Phthalocyanines are Promising Sensitizers for Dye-Sensitized Solar Cells; A Theoretical Comparison Between ZnII, MgII, and AlIII-BasedPhthalocyanineSensitizers,ChemPhysChem, 2014, 15, 458-466.

[14] Shi-Lu Chen, Li-Na Yang, Ze-Sheng Li*, How to design more efficient organic dyes for dye-sensitized solar cells? Adding more sp2-hybridized nitrogen in the triphenylamine donor, Journal of Power Sources, 2013, 223, 86-93.

[15] Li-Na Yang, Zhu-Zhu Sun, Shi-Lu Chen*, Ze-Sheng Li*, The effects of various anchoring groups on optical and electronic properties of dyes in dye-sensitized solar cells, Dyes and Pigments, 2013, 99, 29-35.

[16] Shi-Lu Chen*, M. R. A. Blomberg, P. E. M. Siegbahn*, How Is Methane Formed and Oxidized Reversibly When Catalyzed by Ni-Containing Methyl-Coenzyme M Reductase?, Chemistry - A European Journal, 2012, 18(20), 6309-6315.

[17] Fawang Chen, Xiaofang Li, Bo Wang, Tiegang Xu, Shi-Lu Chen*, Peng Liu*, Changwen Hu*, Mechanism of the cycloaddition of carbon dioxide and epoxides catalyzed by Co-substituted 12-tungstenphosphate, Chemistry - A European Journal, 2012, 18(32), 9870-9876.

[18] Shi-Lu Chen*, Ze-Sheng Li, Wei-Hai Fang*, Theoretical investigation of astacin proteolysis, Journal of Inorganic Biochemistry, 2012, 111, 70-79.

[19] Shi-Lu Chen*, M. R. A. Blomberg, P. E. M. Siegbahn*, How Is a Co-Methyl Intermediate Formed in the Reaction of Cobalamin-Dependent Methionine Synthase? Theoretical Evidence for a Two-Step Methyl Cation Transfer Mechanism, J. Phys. Chem.B, 2011, 115(14), 4066-4077.

[20] Yue-Jie Ai, Rong-Zhen Liao, Shi-Lu Chen, Wei-Jie Hua, Wei-Hai Fang*, and Yi Luo*, Repair of DNA Dewar Photoproduct to (6-4) Photoproduct in (6-4) Photolyase, J. Phys. Chem. B, 2011, 115(37), 10976-10982.

[21] P. E. M. Siegbahn*, M. R. A. Blomberg, Shi-Lu Chen, Significant van der Waals Effects in Transition Metal Complexes, J. Chem. Theory Comput., 2010, 6(7), 2040-2044.

[22] Shi-Lu Chen*, V. Pelmenschikov, M. R. A. Blomberg, P. E. M. Siegbahn*, Is There a Ni-Methyl Intermediate in the Mechanism of Methyl-Coenzyme M Reductase, J. Am. Chem. Soc., 2009, 131(29), 9912-9913.

[23] Shi-Lu Chen, Wei-Hai Fang*, Fahmi Himo*, Reaction Mechanism of the Binuclear Zinc Enzyme Glyoxalase II – A Theoretical Study, Journal of Inorganic Biochemistry, 2009, 103, 274-281.

[24] Shilu Chen, Wei-Hai Fang*, Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations, J. Chem. Phys., 2009, 131(5), 054306.

[25] Shi-Lu Chen, Tiziana Marino, Wei-Hai Fang, Nino Russo*, Fahmi Himo*, Peptide Hydrolysis by the Binuclear Zinc Enzyme Aminopeptidase from Aeromonas proteolytica: A Density Functional Theory Study, J. Phys. Chem. B, 2008, 112(8), 2494-2500.

[26] Shi-Lu Chen, Wei-Hai Fang, Fahmi Himo*, Technical Aspects of Quantum Chemical Modeling of Enzymatic Reactions: the Case of Phosphotriesterase, Theoretical Chemistry Accounts, 2008, 120, 515-522.

[27] Jungwook Kim, Ping-Chuan Tsai, Shi-Lu Chen, Fahmi Himo*, Steven C. Almo*, Frank M. Raushel*, Structure of Diethyl Phosphate Bound to the Binuclear Metal Center of Phosphotriesterase, Biochemistry, 2008, 47(36), 9497-9504.

[28] Shi-Lu Chen, Wei-Hai Fang, Fahmi Himo*, Theoretical Study of the Phosphotriesterase Reaction Mechanism, J. Phys. Chem. B, 2007, 111(6), 1253-1255.

[29] Shi-Lu Chen, Wei-Hai Fang*, Insights into Mechanistic Photodissociation of Acetyl Chloride by ab Initio Calculations and Molecular Dynamics Simulations, J. Phys. Chem. A, 2007, 111(38), 9355-9361.

[30] Shi-Lv Chen, Wei-Hai Fang*, Insights into Photodissociation Dynamics of Propionyl Chloride from ab Initio Calculations and Molecular Dynamics Simulations, J. Phys. Chem. A, 2006, 110(3), 944-950.

[31] Shi-Lv Chen, Fen Ding, Yu Liu, Hui-Chun Zhao*, Electrochemiluminescence of Terbium (III)-Two Fluoroquinolones- Sodium Sulfite System in Aqueous Solution, Spectrochimica Acta Part A, 2006, 64, 130-135.

[32] Shi-Lv Chen, Yu Liu, Hui-Chun Zhao*, Lin-Pei Jin, Zhong-Lun Zhang, Yan-Zhen Zheng, Determination of Norfloxacin Using a Terbium-Sensitized Electrogenerated Chemiluminescence Method, Luminescence, 2006, 21, 20-25.

[33] Shilv Chen, Huichun Zhao*, Xiaoli Wang, Xia Li, Linpei Jin, Determination of Trivalent Europium Using Flow Injection Chemiluminescence Method, Analytica Chimica Acta, 2004, 506, 25-29.

[34] Shilv Chen, Hongwu Ma, Huichun Zhao*, Ruiqing Feng, Linpei Jin, Terbium Sensitized Fluorescence Method for the Determination of Pazufloxacin Mesilate and Its Application, Analytical Sciences, 2004, 20, 1075-1078.

[35] Shi-Lu Chen, Hui-Chun Zhao*, Chun-Yan Sun, Ning Lian, and Lin-Pei Jin, A Study on Terbium Sensitized Chemiluminescence of Pipemidic Acid and Its Application, Analytical Letters, 2002, 35(10), 1705-1714.