庄巍 - 中国科学院大连化学物理研究所 -

研究领域

致病蛋白质误折叠动力学的计算机模拟及其实验光谱的计算天然太阳能收集器中的能量传递以及蛋白质环境对其的调控作用

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Jian Song, Fang Gao, Raymond Z. Cui, Feng Shuang, Wanzhen Liang, Xuhui Huang, and Wei Zhuang, "Investigating the Structural Origin of Trpzip2 Temperature Dependent Unfolding Fluorescence Line Shape Based on a Markov State Model Simulation" (J. Phys. Chem. B 2012, 116, 12669−12676) Cyril Falvo, Wei Zhuang, Yung Sam Kim, Paul H. Axelsen, Robin M. Hochstrasser, and Shaul Mukamel "Frequency Distribution of the Amide-I Vibration Sorted by Residues in Amyloid Fibrils Revealed by 2D-IR Measurements and Simulations" (J. Phys. Chem. B 2012, 116, 3322−3330) 宋建, 庄巍 "蛋白质二维红外相干光谱的理论研究" (化学进展,2012) Raymond Z. Cui, Daniel-Adriano Silva1, Jian Song, Gregory R. Bowman, Wei Zhuang,and Xuhui Huang "Bridging the Gap Between Optical Spectroscopic Experiments and Computer Simulations for Fast Protein Folding Dynamics" (Current Physical Chemistry, 2012, 2, 45-58) "Simulating the T-Jump Triggered Unfolding Dynamics of Trpzip2 Peptide and its Time Resolved IR and 2DIR Signals Using Markov State Model Approach" W. Zhuang*; Cui, Raymond; Silva, Daniel-Adriano; Huang, Xuhui*J. Phys. Chem. B. dx.doi.org/10.1021/jp109592b(2011). W. Zhuang, T. Hayashi, S. Mukamel, "Coherent Multidimensional Vibrational Spectroscopy of Biomolecules; Concepts, Simulations and Challenges" Angew.Chem. Int. Edit. 2009, 48, 3750. W.Zhuang, D. Abramavicius, D.Voronine and S. Mukamel,“ Simulation of two-dimensional infrared spectroscopy of amyloid fibrils ” Proceedings of National Academy of Sciences.USA. 2007, 104, 14233-14236. W. Zhuang, D. Abramavicius, S. Mukamel "Novel Two-Dimensional Vibrational Optical Probes for Peptide Fast Folding Investigation" Proceedings of National Academy of Sciences.USA (2006) 103 18934–18938. Wei Zhuang, Nikolaos G. Sgourakis, Zhenyu Li, Angel E. Garcia, and Shaul Mukamel, "Discriminating early stage Aβ42 monomer structures using chirality-induced 2DIR spectroscopy: a simulation study" Proceeding of National Academy of Science, 2010, 107(36), 15687-15692. W. Zhuang, D. Abramavicius, T. Hayashi and S. Mukamel "Simulation Protocols for Coherent Femtosecond Vibrational Spectra of Peptides" J. Phys. Chem. B 2006, 110, 3362-3374. D. Abramavicius, W. Zhuang, S. Mukamel "Probing Molecular Chirality via Excitonic Nonlinear Response" J. Phys. B. 39 (2006) 5051–5066. T. Hayashi, T. Jansen, W. Zhuang, S. Mukamel, "Collective Solvent Coordinates for the Infrared Spectrum of HOD in D2O Based on an Ab Initio Electrostatic Map," J. Phys. Chem. B, 2005, 109, 64-82. W. Zhuang, D. Abramavicius and S. Mukamel "Dissecting Coherent Vibrational Spectra of Small Proteins into Secondary Structural Elements by Sensitivity Analysis" Proceedings of National Academy of Sciences, USA. 2005, 102, 7443-7448. T. Jansen, T. Hayashi, W Zhuang and S. Mukamel "Stochastic Liouville Equations for Hydrogen-Bonding Fluctuations and Their Signatures in Two-Dimensional Vibrational Spectroscopy of Water" J. Chem. Phys. 2005, 123, 114504-114511. S. Mukamel and W. Zhuang "Coherent Femtosecond Multidimensional Probes of Molecular Vibrations" Proceedings of National Academy of Sciences, USA 2005, 102, 13717-13718. (Editorial Material, mini review) T. Hayashi, W. Zhuang and S. Mukamel "Electrostatic DFT Map for the Complete Vibrational Amide Band of NMA" J. Phys. Chem. A 2005, 109,9747-9759. T. Jansen, W. Zhuang, and S. Mukamel, "Stochastic Liouville Equation Simulation of Multidimensional Vibrational Lineshapes of Trialanine," J. Chem. Phys. 2004,121, 10577-10598. W. Zhuang and C. Dellago, "Dissociation of Hydrogen Chloride and Proton Transfer in Liquid Glycerol: An Ab Initio Molecular Dynamics Study". J. Phys. Chem. B. Special Issue "Frank H. Stillinger Festschrift" 2004, 108, 19647-19656. D. Abramavicius, W. Zhuang and S. Mukamel, "Peptide Secondary Structure Determination by Three-Pulse Coherent Vibrational Spectroscopies; A Simulation Study," J. Phys. Chem. B, 2004, 108, 18034-18045.