深圳市计算化学与药物设计重点实验室
Lab of Computational Chemistry and Drug Design

文章列表

223. Stereoselectivity in (Acyloxy)borane-Catalyzed Mukaiyama Aldol Reactions.

J. Org. Chem., 2016, 81 (13), 5314–5321.

Joshua M. Lee†, Xin Zhang#, Per-Ola Norrby†‡§, Paul Helquist*†, and Olaf Wiest*†

222. Ir-Catalyzed Regio- and Stereoselective Hydrosilylation of Internal Thioalkynes: A Combined Experimental and Computational Study.

J. Org. Chem., Article ASAP

Li-Juan Song†, Shengtao Ding‡, Yong Wang§, Xinhao Zhang*†, Yun-Dong Wu*†, and Jianwei Sun*‡

221. New Mechanistic Insights on the Selectivity of Transition-Metal-Catalyzed Organic Reactions: The Role of Computational Chemistry.

Acc. Chem. Res., 2016, 49(6), 1302−1310.

Xinhao Zhang*†, Lung Wa Chung*‡, and Yun-Dong Wu*†§

220. Metal-Free Synthesis of 3-Arylquinolin-2-ones from Acrylic Amides via a Highly Regioselective 1,2-Aryl Migration: An Experimental and Computational Study.

J. Org. Chem. 2016, 81(10), 4058−4065.

Le Liu†, Tonghuan Zhang‡, Yun-Fang Yang‡, Daisy Zhang-Negrerie†, Xinhao Zhang‡, Yunfei Du*†, Yun-Dong Wu*‡, and Kang Zhao*†

219. Accurate Structure Prediction and Conformational Analysis of Cyclic Peptides with Residue-Specific Force Fields.

J. Phys. Chem. Lett. 2016, 7, 1805−1810.

Hao Geng†, Fan Jiang*†, and Yun-Dong Wu*†‡

218. Folding Simulations of an α‑Helical Hairpin Motif αtα with ResidueSpecific Force Fields.

J. Phys. Chem. B. 2016, 120, 33−41

Juan Zeng,† Fan Jiang,*,† and Yun-Dong Wu*,†,‡

217. Mechanism of Ni-NHC Catalyzed Hydrogenolysis of Aryl Ethers: Roles
of the Excess Base

ACS Catal. 2016, 6, 483−493
Liping Xu,† Lung Wa Chung,*,‡ and Yun-Dong Wu†,§

216. Why does Togni’s reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents (cover story)

Chem. Commun. 2016, 52, 5371–5374

Tian-Yu Sun, Xiao Wang, Hao Geng, Yaoming Xie, Yun-Dong Wu, Xinhao Zhang* and Henry F. Schaefer III*

215. A diversity-oriented synthesis of bioactive benzanilides via a regioselective C(sp2)–H hydroxylation strategy

Chem. Sci., 2016, 7, 2229–2238

Yong-Hui Sun,‡a Tian-Yu Sun,‡b Yun-Dong Wu,bc Xinhao Zhang*b and Yu Rao*a

214. A Combined IM-MS/DFT Study on [Pd(MPAA)]-Catalyzed Enantioselective C-H Activation: Relay of Chirality through a Rigid Framework

Chem. Eur. J. 2015, 21, 11180 – 11188

Gui-Juan Cheng,[a] Ping Chen,[a] Tian-Yu Sun,[a] Xinhao Zhang,*[a] Jin-Quan Yu,*[b] and YunDong Wu*[a, c]

213. Toward electron-deficient pyrene derivatives: construction of pyrene tetracarboxylic diimide containing five-membered imide rings†

Chem. Commun., 2015, 51, 12585–12588

Lin Zou, Xiao-Ye Wang, Xiao-Xiao Zhang, Ya-Zhong Dai, Yun-Dong Wu,*
Jie-Yu Wang* and Jian Pei*

212. Non-manifesting AHI1 truncations indicate localized loss-of-function tolerance in a severe Mendelian disease gene

Human Molecular Genetics, 2015, Vol. 24, No. 9, 2594-2603

211. Folding Thermodynamics and Mechanism of Five Trp-Cage Variants from Replica-Exchange MD Simulations with RSFF2 Force Field

J. Chem. Theory Comput. 2015, 11, 5473−5480

Chen-Yang Zhou,†,‡ Fan Jiang,*,† and Yun-Dong Wu*,†,‡

210. Highly Regio- and Stereoselective Hydrosilylation of Internal Thioalkynes under Mild Conditions

Shengtao Ding, Li-Juan Song, Yong Wang, Xinhao Zhang,* Lung Wa Chung,* Yun-Dong Wu,* and Jianwei Sun*

210. Highly Regio- and Stereoselective Hydrosilylation of Internal Thioalkynes under Mild Conditions

 

209. Significant refinement of protein structure models using a residue-specific force field.

Sangni Xun,† Fan Jiang,*,† and Yun-Dong Wu*,†,‡

209. Significant refinement of protein structure models using a residue-specific force field

 

208. Residue-Specific Force Field Based on Protein Coil Library. RSFF2 Modification of AMBER ff99SB.

Chen-Yang Zhou,† Fan Jiang,*,‡ and Yun-Dong Wu*,†,‡

208. Residue-Specific Force Field Based on Protein Coil Library. RSFF2 Modification of AMBER ff99SB

 

207. WDSPdb A Database for WD40-repeat Proteins.

Yang Wang1,†, Xue-Jia Hu1,†, Xu-Dong Zou1, Xian-Hui Wu1, Zhi-Qiang Ye1,* and Yun-Dong Wu1,2,

207. WDSPdb A Database for WD40-repeat Proteins

 

206. Pd-Catalyzed Asymmetric Intramolecular Aryl C-O Bond Formation with SDP(O) Ligand Enantioselective Synthesis of (2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methanols.

Jialing Shi,†,§,⊥ Ting Wang,‡,⊥ Yusha Huang,†,∥ Xinhao Zhang,*,‡ Yun-Dong Wu,*,‡ and Qian Cai*,†

206. Pd-Catalyzed Asymmetric Intramolecular Aryl C-O Bond Formation with SDP(O) Ligand Enantioselective Synthesis of (2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methanols

 

 

 

205. Computational Organic Chemistry Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions.

Gui-Juan Cheng,† Xinhao Zhang,† Lung Wa Chung,‡ Liping Xu,† and Yun-Dong Wu*,†,§

 

204. Investigating the Nature of Palladium Chain-Walking in the Enantioselective Redox-Relay Heck Reaction of Alkenyl Alcohols.

Margaret J. Hilton,† Li-Ping Xu,‡ Per-Ola Norrby,§ Yun-Dong Wu,‡ Olaf Wiest,‡,∥and Matthew S. Sigman*,†

204. Investigating the Nature of Palladium Chain-Walking in the Enantioselective Redox-Relay Heck Reaction of Alkenyl Alcohols

 

203. Mutation of POC1B in a Severe Syndromic Retinal Ciliopathy.

Bodo B. Beck, Yang Wang, Yundong Wu, et,al.

 

202. 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*,†,∥

202. Ligand-Controlled Reactivity, Selectivity, and Mechanism of Cationic Ruthenium-Catalyzed Hydrosilylations of Alkynes, Ketones, and Nitriles A Theoretical Study

 

 

201. Inhibition and Mechanism of HDAC8 Revisited

Kai Chen,† Xiaoxiao Zhang,† Yun-Dong Wu,†,§ and Olaf Wiest*,†,‡

201. Inhibition and Mechanism of HDAC8 Revisited

 

 

200. Enantioselective Formation of Cyano-Bearing All-Carbon Quaternary Stereocenters Desymmetrization by Copper-Catalyzed N-Arylation

Fengtao Zhou, Gui-Juan Cheng, Wenqiang Yang, Yan Long, Shasha Zhang, Yun-Dong Wu, Xinhao Zhang,* and Qian Cai*

200. Enantioselective Formation of Cyano-Bearing All-Carbon Quaternary Stereocenters Desymmetrization by Copper-Catalyzed N-Arylation

 

 

199. Folding of Fourteen Small Proteins with a Residue-Specific Force Field and Replica-Exchange Molecular Dynamics

Fan Jiang*,† and Yun-Dong Wu*,†,‡

199. Folding of Fourteen Small Proteins with a Residue-Specific Force Field and Replica-Exchange Molecular Dynamics

 

 

198. Residue-Specific Force Field Based on the Protein Coil Library. RSFF1 Modification of OPLS-AAL

Fan Jiang,*,† Chen-Yang Zhou,‡ and Yun-Dong Wu*,†,‡ 

198.Residue-Specific Force Field Based on the Protein Coil Library. RSFF1 Modification of OPLS-AAL

 

197. 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* 

197.Synthesis of Indolo[2,1-a]isoquinolines via a Triazene-Directed C–H Annulation Cascade

196. 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

196

 

195. 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

SCBB_新闻_徐立平

 

194. 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!

 

193. 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

193.Palladium-Catalyzed Meta-Selective C−H Bond Activation with a Nitrile-Containing Template,Computational Study on Mechanism and Origins of Selectivity

 

192. 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

192

191. 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

191

190. 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

190

189. Computational Exploration of Zinc Binding Groups for HDAC Inhibition

Kai Chen, Liping Xu and Olaf Wiest

J. Org. Chem. 2013, 78, 5051−5055

189

188. 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

188

187. 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

187

186. 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

186

185. 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

185

 

 

184. 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

184

183. 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

183

182. Identifying the Hotspots on the Top Faces of WD40- Repeat Proteins from Their Primary Sequences by b- Bulges and DHSW Tetrads

Xian-Hui Wu, Yang Wang, Zhu Zhuo, Fan Jiang, Yun-Dong Wu

PLOS ONE, August 2012 | Volume 7 | Issue 8 | e43005

182.Identifying the Hotspots on the Top Faces of WD40- Repeat Proteins from Their Primary Sequences by b- Bulges and DHSW Tetrads

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