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Ligand-Controlled Reactivity, Selectivity, and Mechanism of Cationic Ruthenium-Catalyzed Hydrosilylations of Alkynes, Ketones, and Nitriles A Theoretical Study Yun-Fang Yang,†,§ Lung Wa Chung,*,‡ Xinhao Zhang,† K. N. Houk,*,§ and Yun-Dong Wu*,†,∥ Inhibition and Mechanism of HDAC8 Revisited Kai Chen,† Xiaoxiao Zhang,† Yun-Dong Wu,†,§ and Olaf Wiest*,†,‡ Enantioselective Formation of Cyano-Bearing All-Carbon Quaternary Stereocenters Desymmetrization by Copper-Catalyzed N-Arylation Folding of Fourteen Small Proteins with a Residue-Specific Force Field and Replica-Exchange Molecular Dynamics Fan Jiang*,† and Yun-Dong Wu*,†,‡ Residue-Specific Force Field Based on the Protein Coil Library. RSFF1 Modification of OPLS-AAL Fan Jiang,*,† Chen-Yang Zhou,‡ and Yun-Dong Wu*,†,‡ Synthesis of Indolo[2,1-a]isoquinolines via a Triazene-Directed C–H Annulation Cascade Huan Sun, Chengming Wang, Yun-Fang Yang, Ping Chen, Yun-Dong Wu,* Xinhao Zhang,* and Yong Huang* Palladium-catalyzed benzo[d]isoxazole synthesis by C–H activation/[4 + 1] annulation Pingping Duan,a Yunfang Yang,a Rong Ben,b Yiyong Yan,a Lu Dai,a Mei Hong,a Yun-Dong Wu,a Dongqi Wang,*a Xinhao Zhang*a and Jing Zhao*ab Chem. Sci., 2014, 5, 1574 Mechanism, Reactivity, and Selectivity in Palladium-Catalyzed Redox-Relay Heck Arylations of Alkenyl Alcohols Liping Xu,† Margaret J. Hilton,‡ Xinhao Zhang,† Per-Ola Norrby,*,§,∥ Yun-Dong Wu,*,† Matthew S. Sigman,*,‡ and Olaf Wiest*,†,⊥ J. Am. Chem. Soc. 2014, 136, 1960−1967 Role of N‑Acyl Amino Acid Ligands in Pd(II)-Catalyzed Remote C−H Activation of Tethered Arenes Gui-Juan Cheng,† Yun-Fang Yang,†,‡ Peng Liu,‡ Ping Chen,† Tian-Yu Sun,† Gang Li,§ Xinhao Zhang,† K. N. Houk,*,‡ Jin-Quan Yu,*,§ and Yun-Dong Wu*,†,∥ J. Am. Chem. Soc. 2014, 136, 894−897 JACS again, Congratulations to Gui-Juan, Yun-Fang, Ping, and Tian-Yu! Palladium-Catalyzed Meta-Selective C−H Bond Activation with a Nitrile-Containing Template,Computational Study on Mechanism and Origins of Selectivity Yun-Fang Yang, Gui-Juan Cheng, Peng Liu, Dasheng Leow, Tian-Yu Sun, Ping Chen,Xinhao Zhang, Jin-Quan Yu,* Yun-Dong Wu* and K. N. Houk* J. Am. Chem. Soc. 2014, 136, 344−355 Ligand-Controlled Remarkable Regio- and Stereodivergence in Intermolecular Hydrosilylation of Internal Alkynes：Experimental and Theoretical Studies Shengtao Ding, Li-Juan Song, Lung Wa Chung, Xinhao Zhang, Jianwei Sun and Yun-Dong Wu J. Am. Chem. Soc. 2013, 135, 13835−13842 Computational Studies on the Mechanism of the Copper- Catalyzed sp3-C-H Cross-Dehydrogenative Coupling Reaction Gui-Juan Cheng, Li-Juan Song, Yun-Fang Yang, Xinhao Zhang, Olaf Wiest and Yun-Dong Wu Volume 78, Issue 9, pages 943–951,September 2013 A Method for WD40 Repeat Detection and Secondary Structure Prediction Yang Wang, Fan Jiang, Zhu Zhuo, Xian-Hui Wu, Yun-Dong Wu June 2013 | Volume 8 | Issue 6 | e65705 Computational Exploration of Zinc Binding Groups for HDAC Inhibition Kai Chen, Liping Xu and Olaf Wiest J. Org. Chem. 2013, 78, 5051−5055 Nudibaccatumone, a Trimer Comprising a Phenylpropanoid and Two Sesquiterpene Moieties from Piper nudibaccatum Hong-Xin Liu, Kai Chen, Qian-Yun Sun, Fu-Mei Yang, Guang-Wan Hu, Yue-Hu Wang and Chun-Lin Long J. Nat. Prod., 2013, 76 (4), pp 732–736 Structure and Chemistry of the Heteronuclear Oxo-Cluster [VPO4]•+: A Model System for the Gas-Phase Oxidation of Small Hydrocarbons Nicolas Dietl, Torsten Wende, Kai Chen, Ling Jiang, Maria Schlangen, Xinhao Zhang, Knut R. Asmis and Helmut Schwarz J. Am. Chem. Soc. 2013, 135, 3711−3721 The Intrinsic Conformational Features of Amino Acids from Protein Coil Library and Their Applications in Force Field Development Fan Jiang, Wei Han and Yun-Dong Wu Physical Chemistry Chemical Physics Total Synthesis of Incarvilleatone and Incarviditone: Insight into Their Biosynthetic Pathways and Structure Determination Kun Zhao, Gui-Juan Cheng, Hongzhi Yang, Hai Shang, Xinhao Zhang, Yun-Dong Wu and Yefeng Tang Org. Lett.,2012,Vol. 14, No. 18,4878–4881 Conjugate Addition vs Heck Reaction: A Theoretical Study on Competitive Coupling Catalyzed by Isoelectronic Metal (Pd(II) and Rh(I)) Qian Peng, Hong Yan, Xinhao Zhang and Yun-Dong Wu J. Org. Chem. 2012, 77, 7487−7496 Reactions of a tungsten alkylidyne complex with mono-dentate phosphines: Thermodynamic and theoretical studies Ping Chen, Brenda A. Dougan, Xinhao Zhang, Yun-Dong Wu, Zi-Ling Xue Polyhedron, 58 (2013) 30–38