Full Publications
List of Publications
1984-1990
1. Houk, K. N.; Rondan, N. G.; Wu, Y.-D.; Metz, J. T; Paddon-Row, M. N. Theoretical Studies of Stereoselective Hydroborations, Tetrahedron 1984, 40, 2257-2274.
2. Houk, K. N.; Moses, S. R.; Wu, Y.-D.; Rondan, N. G.; Jager, V.; Schohe, R.; Fronczek, F. R. Stereoselective Nitrile Oxide Cycloadditions to Chiral Allyl Ethers and Alcohols. The Inside Alkoxyl Effect, J. Am. Chem. Soc. 1984, 106, 3880-3882.
3. Caramella, P.; Marinone, F.; Vitali, D.; Rondan, N. G.; Wu, Y.-D.; Schwartz, T. R.; Houk, K. N. Stereoselectivities of Benz, onitrile Oxide Cycloadditions to Cis-Disubstituted Cyclopentenes and Dihydrofuranes, Tetrahedron Lett. 1984, 25, 1875-1878.
4. Kaufmann, E.; Schleyer, P. V. R.; Houk, K. N.; Wu, Y.-D. Ab Initio Mechanisms for the Addition of CH3Li, HLi, and Their Dimers to Formaldehyde, J. Am. Chem. Soc. 1985, 107, 5560-5562.
5. Houk, K. N.; Duh, D.-H.; Wu, Y.-D.; Moses, S. R. Steric Models for Stereoselectivity of Nitrile Oxide Cycloadditions to Chiral Alkenes, J. Am. Chem. Soc. 1986, 108, 2754-2755.
6. Houk, K. N.; Paddon-Row, M. N.; Rondan, N. G.; Wu, Y.-D.; Brown, F. K.; Spellmeyer, D. C.; Metz, J. T.; Li, Y.; Loncharich, R. J. Theory and Modeling of Stereoselective Organic Reactions, Science 1986, 231, 1108-1117.
7. Masamune, S.; Kennedy, R. M.; Peterson, J. S.; Houk, K. N.; Wu, Y.-D. Organoboron Compounds in Organic Synthesis 3. Mechanism of Asymmetric Reduction of dialkyl ketones with (R,R)-2,5-dimethyl-borolane, J. Am. Chem. Soc. 1986, 108, 7404-7405.
8. Houk, K. N.; Wu, Y.-D. Theory of Stereoselectivity of Nucleophilic Additions to Carbonyl Compounds, in Bartmann, W.; Sharpless, K. B. Ed., Stereoselectivity of Organic and Bioorganic Transformations, VCH Verlagsgesellschaft mbH, Weinheim, 1987, 247-260.
9. Wu, Y.-D.; Houk, K. N. Electronic and Conformational Effects on p-Facial Stereose- lectivity in Nucleophilic Additions to Carbonyl Compounds, J. Am. Chem. Soc. 1987, 109, 908-910.
10. Wu, Y.-D.; Houk, K. N.; Trost, B. M. Origin of Enhanced Axial Attack by Steric Undemanding Nucleo, philes on Cyclohexenones, J. Am. Chem. Soc. 1987, 109, 5560-5561.
11. Wu, Y.-D.; Houk, K. N. Transition Structures for Hydride Transfers, J. Am. Chem. Soc. 1987, 109, 906-908.
12. Wu, Y.-D.; Houk, K. N. Theoretical Transition Structures for Hydride Transfer to Methylene-iminium Ion from Methylamine and Dihydropyridine. On the Non-Linearity of Hydride Transfers, J. Am. Chem. Soc. 1987, 109, 2226-2227.
13. Mukherjee, D.; Wu, Y.-D.; Fronczek, F. R.; Houk, K. , N. Experimental Tests of Models to Predict Nucleophilic Addition Stereoselectivities, J. Am. Chem. Soc. 1988, 110, 3328-3330.
14. Saunders, M.; Houk, K. N.; Wu, Y.-D.; Still, W. C.; Lipton, M.; Chang, G. Conformations of Cycloheptadecane. A Comparison of Methods for Conformational Searching, J. Am. Chem. Soc. 1990, 112, 1419-1427.
15. Wang, X.; Li, Y.; Wu, Y.-D.; Rondan, N. G.; Paddon-Row, M. N.; Houk, K. N. Ab Initio Transition Structures for the Hydroborations of Alkenes and Alkynes by BH3, CH3BH2 and (CH3)2BH, J. Org. Chem. 1990, 55, 2601-2609.
16. Wu, Y.-D.; Houk, K. N.; Marshall, J. A. Transition Structure for the [2,3]-Wittig Rearrangement and Analysis of Stereoselectivities, J. Org. Chem. 1990, 55, 1421-1423.
17. Wu, Y.-D.; Houk, K. N.; Theoretical Studies of Rotational Barriers of Heteroatom Derivatives of Methanol, J. Phys. Chem.1990, 94, 4856-4861.
18. Wu, Y.-D.; Kirmse, K.; Houk, K. N. Geminal Group Interactions, J. Am. Chem. Soc. 1990, 112, 4557-4559.
19. Houk, K. N.; Mueller, P. H.; Wu, Y.-D.; Mazzocchi, P. H.; Shook, D.; Khachik, F. Cycloadditions of Hexachlorocyclopentadiene to 7-Substituted Norbornadienes: Remote Substituent Effects on Reactivity and Stereoselectivity, Tetrahedron Lett. 1990, 31, 7285-7288.
20. Houk, K. N. Wu, Y.-D.; Caramella, P.; Paddon-Row, M. N.; Nagase, S.; Mazzocchi, P. H. Theory of Rate and Stereoselectivity of Cycloadditions to Substituted Norbornadienes, Tetrahedron Lett. 1990, 31, 7289-7292.
1991-1995
21. Wu, Y.-D.; Houk, K. N.; Theoretical Evaluation of Conformational Preferences of NAD+ and NADH: An Approach to Understanding the Stereospecificity of NAD+/NADH-Dependent Dehydrogenases, J. Am. Chem. Soc. 1991, 113, 2353-2358.
22. Wu, Y.-D.; Houk, K. N.; Florez, J.; Trost, B. M. Theoretical Studies of Stereose-lectivities of Nucleophilic 1,2-Additions to Cyclohexenones. Transition Structures and Force-Field Models for Metal Hydride and Keteniminate Additions to Ketone, J. Org. Chem. 1991, 56, 3656-3664.
23. Wu, Y.-D.; Houk, K. N. Theoretical Studies of Transition Structures and Stereose-lectivities of [2,3]-Wittig Rearrangement of Sulfur Ylides, J. Org. Chem. 1991, 56, 5657-5661.
24. Wu, Y.-D.; Tucker, J.; Houk, K. N. Stereoselectivities of Nucleophilic Additions to Cyclohexanones Substituted by Polar Groups. Experimental Investigations of Reductions of Trans-Decalones and Theoretical Studies of Cyclohexanone Reductions. The Influence of Remote Electrostatic Effects, J. Am. Chem. Soc. 1991, 113, 5018-5027.
25. van Eikema Hommes, N. J. R.; Buhl, M.; Schleyer, P. v. R.; Wu, Y.-D. A Comparative Theoretical Study of the Allyl Alkali Metals, J. Organometal. Chem. 1991, 409, 307-320.
26. Wu, Y.-D.; Houk, K. N. Theoretical Studies of Intermediates in Metal Reductions of Carbonyl Compounds. Stereochemical Considerations, J. Am. Chem. Soc. 1992, 114, 1656-1661.
27. Wu, Y.-D.; Houk, K. N.; Valentine, J. S.; Nam, W. Is Hydrogen Bonding Important in the Activation of Bleomycin?, Inorg. Chem. 1992, 31(5), 718-720.
28. van Eikema Hommes, N. J. R.; Schleyer, P. v. R.; Wu, Y.-D. The Mechanism of the Ziegler Dilithiomethane Synthesis. An ab initio Study of the Methyllithium., J. Am. Chem. Soc. 1992, 114(4), 1146-1151.
29. Wu, Y.-D.; Wang, Y.; Houk, K. N. A New Model for the Enantioselectivities of Dihydroxylation of Olefins by Osmium Tetroxide Catalyzed by Chiral Diamines, J. Org. Chem. 1992, 57, 1362-1369.
30. Schleyer, P. v. R.; Kaneti, J.; Wu, Y.-D.; Chandrasekhar, J. The Preference of 1-Methylallyl Polar Organometallics and Carbanions for Cis Rather than Trans Geometries, J. Organometal. Chem. 1992, 426, 143-157.
31. McCarrick, M. A.; Wu, Y.-D.; Houk, K. N. Exo Lone-Pair Effect on Hetero-Diels-Alder Cycloaddition Stereochemistry, J. Am. Chem. Soc., 1992, 114, 1499-1500.
32. Wu, Y.-D.; Houk, K. N.; Paddon-Row, M. N. Effect of Torsional Strain and Electrostatic Interactions on the Stereochemistry of Nucleophilic Additions to Cyclohexanone and Related Systems, Angew. Chem. Int. Ed. Engl. 1992, 31, 1019-1021.
33. Raimondi, L.; Wu, Y.-D.; Brown, F. K.; Houk, K. N. The Inside Alkoxy Effect Involving Dipolarophiles: Ab Initio and Force Field Modeling in Intramolecular Nitrile Oxide Cycloadditions (INOC), Tetrahedron Lett. 1992, 33, 4409-4412.
34. Brown, F. K.; Raimondi, L.; Wu, Y.-D.; Houk, K. N. A Force Field Model for the Transition Structures of Intramolecular Nitrile Oxide Cycloadditions (INOC), Tetrahydron Lett. 1992, 33, 4405-4408.
35. Paddon-Row, M. N.; Wu, Y.-D.; Houk, K. N. Electrostatic Effects on the Stereoselectivity of Nucleophilic Additions to Ketones, J. Am. Chem. Soc. 1992, 114, 10638-10639.
36. Wu, Y.-D.; Houk, K. N. Theoretical Studies of Conformational Preferences of NAD+ and NADH Analogs: Protonated nicotinamide and 1,4-dihydro-nicotinamide, J. Org. Chem. 1993, 58, 2043-2045.
37. Houk, K. N.; Eksterowicz, J. E.; Wu, Y.-D.; Mitchell, D. B.; Fugelsang, C. D. Conformational Preferences of the O-C-C-C Unit in Acyclic and Cyclic Systems. The Exo-deoxoanomeric Effect and Related Phenomena, J. Am. Chem. Soc. 1993,115, 4170-4177.
38. McCarrick, M. A.; Wu, Y.-D.; Houk, K. N. Transition Structures of Thermal and Catalyzed Hetero-Diels-Alder Reactions, J. Org. Chem. 1993, 58, 3330-3343.
39. Lambert, C.; Wu, Y.-D.; Schleyer, P. v. R. Charge Localization by the Gegenion: the Electronic Structure and Energies of the Alkali Metal Acetaldehyde Enolates, J. Chem. Soc., Chem. Commun. 1993, 255-256.
40. Wu, Y.-D.; Li, Y.; Houk, K. N. Electrostatic Effects on the Stereoselectivities of Electrophilic Additions to Alkenes, J. Org. Chem., 1993, 58, 4625-4628.
41. Fraser, R. R.; Kong, F.; Stanciulescu, M.; Wu, Y.-D.; Houk, K. N. Experimental and Theoretical Studies of Acid Catalyzed18O-Exchange Rates of Conformationally Rigid Ketones. Is the Anti-periplanar Effect Important?, J. Org. Chem. 1993, 58, 4431-4440.
42. Wu, Y.-D.; Houk, K. N. Theoretical Studies of Gas-Phase Reactions of Metaphosphate with One, Two, and Three Molecules of Water, J. Am. Chem. Soc. 1993, 115, 11997-12002.
43. Wu, Y.-D.; Houk, K. N. Theory of Gas Phase and Solution Stereoselectivities of Hydride Reductions of Cyclohexanone Derivatives by Silicon Hydrides, J. Am. Chem. Soc. 1993, 115, 10992-10993.
44. Martinelli, M. J.; Peterson, B. C.; Kha, u, V. V.; Wu, Y.- D.; Houk, K. N. Torsional Steering of Stereocontrol of Oxidations of Polyc, yclic Styrene Derivatives, J. Org. Chem. 1994, 59, 2204-2210.
45. Mikami, K.; Uchida, T.; Hirano, T.; Wu, Y.-D.; Houk, K. N. Significantly Different Transition Structures for [2,3]-Wittig Rearrangement of Stabilized and Unstabilized Allyloxy Methyl Anion: Rationale for the Dichotomous Sense of Diastereoselection and Olefinic Stereoselectio, Tetrahedron 1994, 50, 5917-5926.
46. Wu, Y.-D.; Lai, D. K. W.; Houk, K. N. Transition Structures of Hydride Transfer Reactions of Protonated Pyridinium ion with 1,4-Dihydronicotinamide and protonated Nicotinamide with 1,4-Dihydronicotinamide, J. Am. Chem. Soc. 1995, 117, 4100-4108.
47. Wu, Y.-D.; Wong, C.-L. Substituent Effect on Si-H Bond Dissociation Energy. A Density Functional Study, J. Org. Chem.1995, 60, 821-828.
48. Wu, Y.-D.; Lai, D. K. W. Transition Structure for the Epoxidation Mediated by Titanium (IV) Peroxide. A Density Functional Study, J. Org. Chem. 1995, 60, 673-680.
49. Vogel, E.; Bröring, M.; Fink, J.; Rosen, D.; Schmickler, H.; Lex, J.; Chan, K. W. K.; Wu, Y.-D.; Nendel, M.; Plattner, D.; Houk, K. N. From Porphyrin-Isomers to octapyrolic Loop-Macrocycles, Angew. Chem. Int. Ed. Engl 1995, 34, 2511-2514.
50. Broring, M.; Jendrny, J.; Zander, L.; Schmickler, H.; Lex, J.; Wu, Y.-D.; Nende, M.; Chen, J.; Plattner, D. A. Houk, K. N.; Voge l, E. Cyclo[4] dipyrrin - A new Octapyrrolic Macrocycle, Angew. Chem. Int. Ed. Engl. 1995, 34, 2515-2517.
51. Wu, Y.-D.; Chan, Kyle W. K.; Xue, Z.-L. Transition Structures of Methane Elimination in Pentamethyl Niobium and Tantalum, J. Am. Chem. Soc. 1995, 117, 9259-9264.
52. Wu, Y.-D.; Lai, David K. W. A Den, sity Functional Study on the Stereocontrol of the Sharpless Epoxidation, J. Am. Chem. Soc.1995, 117, 11327-11336.
53. Dai, W.-M.; Lau, C. W.; Chung, S. H.; Wu, Y.-D. Influence of Alkyl Substituent on the Asynchronous Transition Structure of Boron-Catalyzed Diels-Alder Cycloaddition of a,b-Unsaturated Aldehydes with 1,1-Dimethyl-1,3-butadiene Derivatives, J. Org. Chem. 1995, 60, 8128-8129.
1996-2000
54. Wu, Y.-D.; Wong, C.-L.; Chan, Kyle W. K.; Ji, G.-Z; Jiang, X.-K. Substituent Effect on the C-H Bond Dissociation Energy in Para-Substituted Toluenes. A Density Functional Study, J. Org. Chem. 1996, 61, 746-750.
55. Wu, Y.-D.; Lee, J.; Houk, K. N.; Dondoni, A. Mechanism of Nucleophilic Addition of 2-Trimethylsilyl-thiazole to Carbonyl Compounds, J. Org. Chem. 1996, 61, 1922-1926.
56. Wu, Y.-D.; Peng, Z.-H.; Xue, Z.-L. A Theoretical Study on the Decomposition of Mechanism of Tetraalkyl Titanium Compleses, J. Am. Chem. Soc. 1996, 118, 9772-9777.
57. Yang, D.; Ng, F.-F.; Li, Z.-J.; Wu, Y.-D.; Chan, K. W. K.; Wang, D.-P. An Unusual Turn Structure in Peptides Containing a-Aminoxyacids, J. Am. Chem. Soc. 1996, 118, 9794-9795.
58. Wu, Y.-D.; Lai, David K. W. Density Functional Study of the Substituent Effect on the O-H and O-CH3 Bond Dissociation Energies in Para-substituted Phenols and Anisoles, J. Org. Chem. 1996, 61, 7904-7910.
59. Wu, Y.-D.; Peng, Z.-H. Theoretical Study on Alkene Addition to Molybdenum Alkylidenes, J. Am. Chem. Soc. 1997, 119, 8043-8049.
60. Wu, Y.-D.; Chan, K. W. K. Geometrical and Electronic Properties of Dibenzoporphycenes, J. Mol. Struct. (THEOCHEM) 1997,398, 325-332.
61. Vogel, E.; Binsack, B.; Hellwig, Y.; Erben, C.; Heger, A.; Lex, J.; Wu, Y.-D. Contracted Porphyrin: Octaethylisocorrle, Angew. Chem. Int. Ed. Engl. 1997, 36, 2612-2615.
62. Wu, Y.-D.; Chan, K. W. K.; Yip, C. P.; Plattner, D.; Houk, K. N.; Vogel, E. Density Functional Studies of Porphyrin Isomers. Energetics, Structures, Tautomerizations, and Electronic Structures, J. Org. Chem. 1997, 62, 9240-9250.
63. Ando, K.; Condroski, K. R.; Houk, K. N.; Wu, Y.-D.; Ly, S. K.; Overman, L. E. Stereoselectivities of nuc, leop, hil, ic A, ddit, ions to Cy, clo, hept, ano, nes., Exper, imen, tal,, and, Theoretical Studies and General Purpose Force Field for the prediction of Nucleophilic Addition Stereoselectivities, J. Org. Chem. 1998, 63, 3196-3203.
64. Wu, Y.-D.; Sun, J. Transition Structures of Epoxidation by CH3Re(O)2(O2) and CH3Re(O)(O2)2 and Their Water Adducts, J. Org. Chem. 1998, 63, 1752-1753.
65. Wu, Y.-D.; Wang, D.-P. Theoretical Studies of b-Peptide Models, J. Am. Chem. Soc. 1998, 120, 13485-13493.
66. Wu, Y.-D.; Peng, Z.-H.; Chan, K. W. K.; Liu, X.; Tuinman, A. A.; Xue, Z. Computational and Experimental Studies on the Thermolysis mechanism of Zirconium and Hafnium Tetraalkyl Complexes. Difference between Titanium and Zirconium Complexes, Organometallics 1999, 18, 2081-2090.
67. Wu, Y.-D.; Peng, Z.-H. Theoretical Study of the Mechanism and Stereocontrol of Molybdenum Alkylidene Mediated Ring Opening Metathesis Polymerization, ACS Symposium Series 1999, 721, Chapter 15, 187-197.
68. Yang, D.; Qu, J.; Li, B.; Ng, F.-F.; Cheung, K.-K.; Wang, D.-P.; Wu, Y.-D.Novel Turns and Helices in Peptides of Chiral a-Aminoxy Acids, J. Am. Chem. Soc. 1999, 121, 589-590.
69. Liu, X. Z; Wu, Z. Z.; Peng, Z.-H.; Wu, Y.-D.; Xue, Z. L. Synthesis and Structure of an Unsual Zirconium Hydride Amide Complex. Mechanistic Studies of the Reactions of Transition metal Amides with Silanes, J. Am. Chem. Soc. 1999, 121, 5350-5351.
70. Sheng, Y.-H.; Fan, D.-C.; Wu, Y.-D.; Fu, X.-Y.; Jiang, Y.-S. DFT Study on the Mechanism of the Cycloaddition Reaction between methyleneketene Pyrroline-1-oxide, J. Mol. Struct. (THEOCHEM) 1999, 467, 31-36.
71. Wu, Y.-D.; Wang, D.-P. Theoretical Studies on the Side-Chain Control of 14-Helix and 10/12-Mixed Helix of b-peptides, J. Am. Chem. Soc. 1999, 121, 9352-9362.
72. Vogel, E.; Scholz, P.; Demuth, R.; Erben, C.; Broring, M.; Schmickler, H.; Lex, J.; Hohlnercher, G.; Bremm, D.; Wu, Y.-D.Isoporphycene 4. Porphyrin-Constitutional Isomer with N4-Core of (E)/(Z)-Stereoisomers, Angew. Chem. Int. Ed. 1999, 38, 2919-2923.
73. Sheng, Y.-H.; Fang, D.-C.; Wu, Y.-D.; Fu, X.-Y.; Jiang, Y.-S. DFT Study on the Mechanism of the Cycloaddition Reaction between Methyleneketene and 5-Methylene-1,3-dioxan-4,6-dione: Regioselectivity and Solvent Effect, J. Mol. Struct.(THEOCHEM) 1999, 488, 187-194.
74. Wu, Y.-D.; Wang, D.-P.; Chan, K. Y. K.; Yang, D. Theoretical Study of Peptides Formed by Aminoxy Acids, J. Am. Chem. Soc.1999, 121, 11189-11196.
75. Wu, Y.-D.; Wang, D.-P. Conformational Features of b2,3-Peptides, J. Chin. Chem. Soc. 2000, 47, 129-134.
________________________________________
2001-2005
76. Diminnie, J. B.; Liu, X.; Cai, H.; Wu, Z.; Blanton, J. R.; Tuinman, A. A.; Quisenberry, K. T.; Vallet, C. E.; Zuhr, R. A.; Beach, D. B. Peng, Z.-H.; Wu, Y.-D.; Concolino, T. E.; Rheingold, A. L.; Xue, Z. Reactions of d0 Alkylidene and Amide Complexes with Silanes, Pure Appl. Chem. 2001, 73, 331-335.
77. Ren, Y.; Wu, Y.-D.; Tian, A. M. Recent Research on New and Highly Efficient Catalyst - Methylrhenium Trioxide, Chin. J.Org. Chem. 2001, 21, 413-419.
78. Wu, Y.-D., Zhao, Y.-L. A Theoretical Study on the Origin of Cooperativity in the Formation of 310- and a-Helices, J. Am. Chem. Soc. 2001, 123, 5313-5319.
79. Wu, Y.-D.; Yu, Z.-X. Theoretical Study on the Mechanism and Diastereoselectivity of Kulinkuvich Hydroxycyclo propanation, J. Am. Chem. Soc. 2001, 123, 5777-5785.
80. Wu, Y.-D.; Wang, D.-F.; Sessler, J. L. Conformational Features and Anion-Binding of Calix[4]pyrrole: A Theoretical Study,J. Org. Chem. 2001, 66, 3739-3746.
81. Liu, X.; Wu, Z.; Cai, H; Yang, Y.-H.; Vallet, C. E.; Zuhr, R. A.; Beach, D. B.; Peng, Z, .-H.; Wu, Y.-D.; Concolino, T. E.; Rheingold, A. L.; Xue, Z. Reactions of Tetrakis(dimethylamide)-Titanium, -Zir, conium and -Hafnium with Silanes. Synthesis of Unusual Amide Hydride Complexes and Mechanistic Studies of Titanium-Silicon-Nitride (Ti-Si-N) Formation J. Am. Chem. Soc.2001, 123, 8011-8021.
82. Sheng, Y.-H.; Wu, Y.-D. Theoretical Study on Alkyne Addition to Molybdenum Alkylidenes: The Preference of a and b Additions, J. Am. Chem., Soc. 2001, 123, 6662-6668.
83. Yu, Z.-X.; Dang, Q.; Wu, Y.-D. Aromatic dienophiles. I: A Theoretical Study of Inverse-electron Demand Diels-Alder Reaction between 2-Aminopyrrole and 1,3,5-Triazine, J. Org. Chem. 2001, 66, 6029-6036.
84. Yang, D.; Li, B.; Ng, F.-F.; Yan, Y.-L.; Qu, J.; Wu, Y.-D. Synthesis and Characterization of Chiral N-O Turns Induced by alpha-Aminoxy Acids, J. Org. Chem. 2001, 66, 7303-7312.
85. Zhao, Y.-L.; Wu, Y.-D. A Theoretical Study on b-Sheet Models: Is the Formation of Hydrogen Bond Network Cooperative?, J. Am. Chem. Soc. 2002, 124, 1570-1571.
86. Liu, H.-C.; Wang, C.-S.; Guo, W.; Wu, Y.-D.; Yang, S.-H. Formation and Decomposition of Distonic o-, m-, and p-BenzyneRadical Cations from Photolysis of Mg+(o-, m-, p-C6H4F2), J. Am. Chem. Soc. 2002, 124, 3794-3798.
87. Jiang, H.; Liu, Y.-C.; Li, J.; Wang, G.-W.; Wu, Y.-D.; Wang, Q.-M.; Mak, T. C. W. The Novel Photoinduced Coupling Reaction of 9-Fluorenylidenemalononitrile with 10-Met, hyl-9,10-dihydroacridine, J. Chem. Soc., Chem. Commun.2002, 882-883.
88. Lin, J.-Q.; Lu, o, S.-W.; Wu, Y.-D. Theoretical Study on the b-Sheets Formed by b-peptides, J. Comput. Chem. 2002, 23, 1551-1558.(invited for a special issue in memory of P. Kollman).
89. Yang, D.; Qu, J.; Li, W.; Ren, Y.; Wang, D.-P.; Wu, Y.-D. A Cyclic Hexapeptide of D,L-a-Aminoxy Acids as A Selective Receptor for Chloride Ion, J. Am. Chem. Soc. 2002, 124, 12410-12411.
90. Blanton, J. R.; Chen, T.; Diminnie, J. B.; Cai, H.; Wu. Z.-Z.; Li, L.-T.; Sorasaenee, K. R.; Quisenberry, K. T.; Pan, H. J.; Wang, C.-S.; Choi, S. H.; Wu, Y.-D.; Lin, Z.-Y.; Guzei, I. A.; Rheingold, A. L.; Xue, Z. L. Silyl-substituted alkylidens: preparation of the novel complexes and mechanistic studies of their formation from reactions of alkylidens with silanes and silyl-to-alkylidyne migrations, J. Mol. Cat. A. Chem. 2002, 190, 101-108.
91. Wu, Y.-D.; Lin, J.-Q.; Zhao, Y.-L. Theoretical Study of Poly-b-alanine Models: Intrinsic Preferences of Helical Structures, Helv. Chim. Acta. 2002, 3144-3160. (invited for a special issue in honoring D. Seebach's 65th birthday).
92. Wu, Y.-D.; Peng, Z.-H. Theoretical Studies on the Ring-Opening Metathesis Reaction of Norbornadiene with Molybdenum Alkylidenes, Inorg. Chim. Acta. 2003, 345, 241-254. (invited for a special issue in honoring R. R. Schrock's achievements).
93. Yu, Z.-X.; Wu, Y.-D. A Theoretical Study of the Mechanisms and Regiochemistry of the Reactions of 5-Alkoxyoxazole with Thioaldehyde, Nitroso Compound and Aldehyde, J. Org. Chem. 2003, 68, 412-420.
94. Yu, Z.-X.; Wu, Y.-D. A , DFT St, udy o, f Regi, o- and, Stereochemi, stry , of the, Lewi, s-Aci, d-Cataly, zed Re, actio, n, s , of 5-Alkoxyoxazoles with Aldehyde: Aryl Substituent at the 2 Position of 5-Alkoxyoxazole is Critical to the Formation of 4-Alkoxycarbonyl-2-Oxazoline, J. Org. Chem. 2003, 68, 421-432.
95. Li, Y.-X.; Wu, Y.-D. A Theoretical Study on the Structure of Poly-(R)-3-Hydroxybutanoic Acid, J. Phys. Chem. A. 2003,107, 5128-5137.
96. Tang, Z.; Jiang, F.; Yu, L.-T. Xui, X.; Gong, L.-Z.; Mi, A.-Q.; Jiang, Y.-Z.; Wu, Y.-D. Novel Small Organic Catalysts for Highly Enantioselective Direct Aldol Reactions, J. Am. Chem. Soc. 2003, 125, 5262-5263.
97. Chung, L.-W.; Wu, Y.-D.; Trost, B. M.; Ball, Z. M. A Theoretical Study on the Regio- and Stereo-selectivities of Hydrosilylation Catalyzed by Cationic Ruthenium Complexes, J. Am. Chem. Soc. 2003, 125, 11578-11582.
98. Yu, Z.-X.; Wu, Y.-D. A Coarctate Transition State for Alkene Episulfidation by Dinitrogen Sulfide, J. Org. Chem. 2003, 68, 6049-6052.
99. Wang, G.-W.; Zhang, X.-H.; Zhan, H.; Guo, Q.-X.; Wu, Y.-D. Accurate Calculation, Prediction and Assignment of 3He NMR Chemical Shifts of Helium-3-Encapsulated Fullerenes and Fullerene Derivatives, J. Org. Chem. 2003, 68, 6732-6738.
100. Liu, H.-C.; Yang, S.-H.; Zhang, X.-H.; Wu, Y.-D. Unusual Chemistry of the Complex Mg.+(2-fluoropyridine) Activated by the Photoexcitation of Mg.+, J. Am. Chem. Soc. 2003, 125, 12351-12357.
101. Yang, D.; Li, W.; Qu, J.; Luo, S.-W.; Wu, Y.-D. A New Strategy to Induce r-Turns: Peptides Composed of Alternating a-Aminoxy Acids and a-Amino Acids, J. Am. Chem. Soc. 2003, 125, 13018-13019.
102. Yang, D.; Qu, J.; Wang, D.-P.; Ren, Y.; Wu, Y.-D. A Novel b-Turn Structure Induced by Two Consecutive D, L-a-Aminoxy Acids, J. Am. Chem. Soc. 2003, 125, 14452-14457.
103. Zhang, H.-L.; Jiang, F.; Zhang, X.-M.; Cui, X.; Gong, L.-Z.; Mi, A.-Q.; Jiang, Y.-Z.; Wu, Y.-D. Comprehensive Experimental and Theoretical Studies on the Fine Modification of (1R, 2S)-1,2-Diphenyl-2-aminoethanol for Highly Enantioselective Dialkylzinc Addition to N-Diphenylphosphinoyl Arylimine, Chem. Eur. J. 2004, 10, 1481-1492.
104. Wang, D.-F.; Wu, Y.-D. A Theoretical Comparison of Conformational Features of Calix[4]aromatics, J. Theoret. Comput. Chem. 2004, 3, 51-68.
105. Sheng, Y.-H.; Wu, Y.-D.; Leszczynski, J. A Theoretical Study of the Ring-Opening of Metallacyclobutene Derived from theAddition of Acetylene to Molybdenum Alkylidenes, Organometallics, 2004, 23, 3189-3196.
106. Yang, D.; Zhang, Y.-H.; Li, B.; Zhang, D.-W.; Chan, J. C.-Y.; Luo, S.-W.; Wu, Y.-D.; Zhu, N.-Y. Effect of Side Chains on Turns and Helices in Peptides of b3-Aminoxy Acids, J. Am. Chem. Soc. 2004, 126, 6956-6966.
107. Tang, Z.; Jiang, F.; Cui, X.; Gong, L.-Z.; Mi, A.-Q.; Jiang, Y.-Z.; Wu, Y.-D. Enantioselective Direct Aldol Reactions Catalyzed by L-Prolinamide Derivatives, Proc. Nat. Aca. Sci. USA, 2004, 101, 5755-5760.
108. Liu, H.-C.; Zhang, X.-H.; Wang, C.-S.; Quo, W.-Y.; Wu, Y.-D.; Yang, S.-H. Effects of aromatic substitutions on the photoreactions in Mg.+(C6HnF2X4-n) (X=F,CH3) complexes- Formation and decomposition of benzyne radical cations, J. Phys. Chem. A, 2004, 108, 3356-3366.
109. Weishi Miao, W.-S.; Chung, L. W.; Wu, Y.-D.; Chan, D. H. Experimental and Theoretical Studies of the Propargyl-Allenylindium System, J. Am. Chem. Soc. 2004, 126, 13326-13334.
110. Quan, J.-M.; Wu, Y.-D. A Theoretical Study of Substituent Effect on the Stability of Collagen, J. Theoret. Comput. Chem.2004, 3, 225-243.
111. Yang, D.; Zhang, D.-W.; Hao, Y.; Wu, Y.-D.; Luo, S.-W.; Zhu, N.-Y. b2,3-cyclic Aminoxy Acids: Rigid and Ring Size-Independent Building Blocks of Foldamers, Angew. Chem. Int. Engl. 2004, 43, 6719-6722.
112. Morton, L. A.; Zhang, X.-H.; Wang, R. T.; Lin, Z. Y.; Wu, Y.-D.; Xue, Z.-L. An Unusual Exchange between Alkylidyne and Bis(alkylidene) Complexes Promoted by Phosphine Coordination: Kinetic, Thermodynamic and Theoretical Studies, J. Am. Chem. Soc. 2004, 126, 10208-10209.
113. Wang, D.-F.; Wu, Y.-D. DFT Studies of b-Substituent Effect on Conformational Preference and Anion Binding Ability of Calix[4]pyrroles, Arkivoc, 2004, 96-110 (invited for a special issue in honor of Professor Cheng-Ye Yuan).
114. Gao, Y.; Wu, Y.-D. Theoretical Study on the Secondary Structures of unionized Poly(g-D-glutamic acid), Mol. Phys. 2004,102, 2491-2498. (invited for a special issue in honor of Professor Nicholas C. Handy).
115. Yu, Z.-X.; Dang, Q. Wu, Y.-D. Clarification on the Mechanism of the Cascade Reactions Between Amino-substituted Heterocycles and 1,3,5-Triazines, J. Org. Chem. 2005, 70, 998-1005.
116. Zhang, X.-H.; Wu, Y.-D. A Theoretical Study on the Mechanism of the Reductive Half-reaction of Xanthine Oxidase, Inorg. Chem. 2005, 44, 1466-1471.
117. Chung, L H.; Chan, T. H.; Wu, Y.-D. A Theoretical Study of Intrinsic Reactivities of Various Allyl-metals towards Carbonyls and Water, Organometallics, 2005, 24, 1598-1607.
118. Liu, H.-C.; Zhang, X.-H.; Wu, Y.-D.; Yang, S.-H. Fluorine-substitution induced switching of dissociation patterns of C6H4.+produced by photoelimination of MgF2 from the complexes of Mg.+(multifluoro-benzene), Phys. Chem. Chem. Phys. 2005, 7, 826-831.
119. Liu, L.; Chen, Q.; Wu, Y.-D.; Li, C. Z. 8-Endo versus 7-Exo Cyclization of a-Carbamoyl Radicals. A Combination of Experimental and Theoretical Studies, J. Org. Chem. 2005, 70, 1539-1544.
120. Chen, T.-N.; Zhang, X.-H.; Wang, C.-S.; Wu, Z.-Z.; Li, L.-T.; Sorasaenee, K. R.; Diminnie, J. B.; Pan, H. J.; Guzei, I. A.; Rheingold, A. L.; Wu, Y.-D.; Xue, Z.-L. Tungsten Silyl Alkylidyne Complex and Its Bis(Alkylidene) Tautomer. Thermodynamic and Kinetic Studies of Their Inter-Conversions, and Theoretical Investigation of Unusual Silyl Migration in Their Reaction with Dioxygen, Organometallics, 2005, 24, 1214-1224.
121. Wang, R. T.; Zhang, X.-H.; Chen, S.-J.; Yu, X. H.; Wang, C.-S. Beach, D. B.; Wu, Y.-D.; Xue, Z.-L. Reactions of d0 Group 4 Amides with Dioxygen. Preparation of Unusual Oxo Aminoxy , Complexes and Theoretical Studies of Their Formation, J. Am. Chem. Soc. 2005, 127, 5204-5211.
122. Yang, D.; Li, X.; Sha, Y.; Wu, Y.-D. A Cyclic Hexapeptide Comprising Alternating a-Aminoxy Acids and a-Amino Acids is a Selective Anion Receptor, Chem. Eur. J. 2005, 11, 3005-3009.
123. Han, W.; Wu, Y.-D. A Strand-Loop-Strand Structure is A Possible Intermediate in Fibril Elongation: Long Time Simulations of Amyloid-b Peptide (10-35), J. Am. Chem. Soc. 2005, 127, 15408-15416.
124. Xu, H.-J.; Dai, D.-M.; Liu, Y.-C.; Li, J.; Luo, S.-W.; Wu, Y.-D. Mechanistic Investigation on the Reaction of 1,1-Di-p-substitutedphenyl - 2,2 - dinitroethylene with 1-Benzyl-1,4-dihydronicotinamide in Oxygen Saturated Acetonitrile. Clear Evidence for Intermediate Mechanism, Tetrahedron Lett. 2005, 46, 5739-5742.
125. Chung, L. W.; Wu, Y.-D. A Theoretical Study on the Intermolecular Hydroacylation of Alkyne Catalyzed by Cationic Rhodium Complexes, J. Theoret. Comput. Chem. 2005, 4, 737-749.
126. Li, C.-C.; Liang, S.; Zhang, X.-H., Xie, Z.-X.; Chen, J.-H.; Wu, Y.-D.; Yang, Z. Exploring an Expedient IMDA Reaction Approach to Construct the Guanacastepene Core, Org. Lett. 2005, 7, 3709-3712.
________________________________________
2006-present
127. Cheng, C.-L.; Sun, J.; Wang, C.; Zhang, Y.; Wei, S.-Y.; Jiang, F.; Wu, Y.-D. Pr, otonated, N'-ben, zyl-N, , '-prolyl Proline Hydrazide as Highly Enantioselective Catalyst for Direct Asymmetric Aldol Reaction, Chem. Commun. 2006, 215-217.
128. Chen, Q.; Lin, H. C.; Cao, L. D.; Yang, L.; Wu, Y.-D.; Li, C. Z. Effect of Cr(CO)3 on Aromatic C-Cl BDE in (h6-ArCl)Cr(CO)3 Complexes, J. Org. Chem. 2006, 71, 3328-3331.
129. Deng, X.-M.; Cai, P.; Ye, S.; Sun, X.-L.; Tang, Y.; Wu, Y.-D.; Liao, W.-W.; Dai, L.-X. Enantioselective Synthesis of Vinylcyclopropanes and Vinylepoxides Mediated by Camphor-derived Sulfur Ylides: Origin of the Enantioselectivity, the Scope and Limitations, J. Am. Chem. Soc. 2006, 128, 9730-9740.
130. Yan, X. X.; Peng, Q.; Zhang, Y.; Zhang, K.; Hong, W.; He, X. L.; Wu, Y.-D. Impact of Electronic Factor of Ligands on Switch of Diastereoselectivity: Highly Enantio- and Diastereoselective Cu-Catalyzed 1,3-Dipolar Cycloaddition of Azomethine Ylides with Nitroalkenes, Angew. Chem. Int. Ed. 2006, 45, 1979-1983.
131. Zhang, X.; Du, H. F.; Wang, Z.; Wu, Y.-D.; Ding, K. L. Experimental and Theoretical Studies on the Hydrogen BondPromoted Enantioselective Hetero-Diels-Alder Reaction of Danishefsky's Diene with Benzaldehyde, J. Org. Chem. 2006, 71, 2862-2869.
132. Chung, L. W.; Lee, H. G.; Lin, Z.; Wu, Y.-D. Computational Study on the Reaction Mechanism of Hydrosilylation of Carbonyls Catalyzed by High-Valent Rhenium(V)-Di-oxo Complexes, J. Org. Chem. 2006, 71, 6000-6009.
133. Xu, H. J.; Liu, Y. C.; Fu, Y.; Wu, Y.-D. Catalytic hydrogenation of alpha,beta-epoxy ketones to form beta-hydroxy ketones mediated by an NADH coenzyme model, Org. Lett. 2006, 8, 3449-3451.
134. Li, C. C.; Wang, C. H.; Liang, B.; Zhang, X. H.; Deng, L. J.; Liang, S.; Chen, J. H.; Wu, Y.-D.; Yang, Z. Synthetic study of 1,3-butadiene-based IMDA approach to construct a [5-7-6] tricyclic core and its application to the total synthesis of C8-epi-guanacastepene, J. Org. Chem. 2006, 71, 6892-6897.
135. Han, W. Wu, Y.-D. Molecular Dynamics Simulations of Hexamers of Amyloid-b Peptide (16-35) and their mutants: Influence of Charge States on Amyloid Aggregation, Proteins: Function, Structure, and Bioinformatics. 2007, 66, 575-587.
136. Liu, H. C.; Zhang, X. H.; Wang, C. S.; Wu, Y.-D.; Yang, S.-H. Pyridyne radical cations produced by photodissociation of Mg center dot+ (multifluoro-pyridine) complexes: A combined experimental and theoretical study, Phys. Chem. Chem. Phys.2007, 9, 607-615.
137. Wu, X.-H.; Quan, J. M.; Wu, Y.-D. A Theoretical Study of the Catalytic Mechanism and Metal Ion Dependence of Peptide Deformylase, J. Phys. Chem. B. 2007, 111, 6236-6244.
138. Han, W.; Wu, Y.-D. A Coarse-grained Protein Model Coupled with a Coarse-grained Water Model: Molecular Dynamics Study of Polyalanine-based Peptides, J. Chem. Theory Comput. 2007, 3, 2146-2161.
139. Zuo, C. S.; Quan, J. M.; Wu, Y.-D. Oxa-Bicyclocalixarenes: A New Cage for Anion via C-H∙∙∙Anion Hydrogen Bonds and Anion∙∙∙pi Interactions, Org. Lett. 2007, 9, 4219-4222.
140. Chen, S.-J.; Zhang, X.-H.; Yu, X.; Qiu, H; Yap, G. P. A.; Guzei, I. A.; Lin, Z.; Wu, Y.-D.; Xue, Z.-L, Reaction of Ta(NMe2)5 with O2. Formation of Aminoxy and Unusual (Aminomethyl)amide Oxo Complexes and Theoretical Studies of the Mechanistic Pathways, J. Am. Chem. Soc. 2007, 129, 14408-14421.
141. Zhang, X.-H.; Chung, L. W.; Lin, Z.; Wu, Y.-D. DFT Study on the Mechanism of Hydrosilylation of Unsaturated Compounds with Neutral Hydrido(hydrosilylene)tungsten Complex, J. Org. Chem., 2008, 73, 820-829.
142. Chen, F.; Song, K.-S.; Wu, Y.-D.; Yang, D. Synthesis and Conformational Studies of g-Aminoxy Peptides, J. Am. Chem. Soc.2008, 130, 743-755.
143. Han, W.; Xiong, H.; Wu, Y.-D. Effect of a Single Mutation F19T on the Conformational Feature of Amyloid-b Peptides (10-35) based on Long-time Molecular Dynamics Studies, Frontiers in Bioscience, 2008, 13, 3951-3965.
144. Zhang, K.; Peng, Q.; Hou, X.-L.; Wu, Y.-D. Highly Enantioselective Palladium-Catalyzed Asymmetric Al, kylation of A, cyclic Amides, Angew Chem. Int. Ed. 2008, 47, 1741-1744.
145. Zhang, X.-H.; Chen, S. J.; Cai, H.; Im, H.-J.; Chen, T. N.; Yu, X. H.; Lin, Z. Y.; Wu, Y.-D.; Xue, Z.-L. Unexpected formation , of (dimethylaminomethyl) methylamide complexes from the reactions between metal chlorides and lithium dimethylamide, Organometallics. 2008, 27, 1338-1341.
146. Chung, L. W.; Wiest, O.; Wu, Y.-D. A Theoretical Study on the trans-Addition Intramolecular Hydroacylation of 4-Alkynals Catalyzed by Cationic Rhodium Complexes, J. Org. Chem. 2008, 73, 2649-2655.
147. Wu, W.-Q.; Peng, Q.; Dong, D.-X.; Hou, X.-L.; Wu, Y.-D. A Dramatic Reversal of Enantioselectivity in Asymmetric Heck Reaction by Benzylic Substituents of Ligand, J. Am. Chem. Soc. 2008, 130, 9717-9725.
148. Wang, C.; Wu, Y.-D. Theoretical Studies of Pauson-Khand-type and [2+2+1+1] cyclization catalyzed by Ru3(CO)12, Organometallics, 2008, 27, 6152-6162.
149. Han, W.; Wan, C.-K.; Wu, Y.-D. Towards a Coarse-grained Protein Model Coupled with a Coarse-grained Solvent Model: Solvation Free Energies of Amino Acid Sidechains, J. Chem. Theor. Comput. 2008, 4, 1891-1901.
150. Yan,, X.; Zhang, K.; Li, Q.; Peng, Q.; Yao, J.; Hou, X. -L.; Wu, Y.-D. Highly Diastereoselectivity-Switchable Enantioselective Mannich Reaction of Glycine Derivatives with Imines, J. Am. Chem. Soc. 2008, 130, 14362-14363.
151. Wu, Y.-D.; Han, W.; Wang, D.-P.; Gao, Y.; Zhao, Y.-L. Theoretical Analysis, of Secondary Structures of beta-peptides, Acc. Chem. Res. 2008, 41, 1418-1427.
152. Li, X.; Wu, Y.-D.; Yang, D. a-Aminoxy , Acids: New Possibilities from Foldamers to Anion Receptors and Channels, Acc. Chem. Res. 2008, 41, 1428-1438.
153. Wu, Y.-D.; Gellman, S. Peptidomimetics, Acc. Chem. Res. 2008, 41, 1231-1232. (Guest Editorial).
154. Fan, J.; Wu, Y.-D. Theoretical Studies on Shortest a-Helix, Chem. J. Chi. Univ. 2008, 29, 2371-2376.
155.Fang, X.-Q.; Xu, H.-J.; Jiang, H.; Liu, Y.-C.; Fu, Y.; Wu, Y.-D. A Study on the Reactions of NADH Models with Electron-deficient Alkenes. A Probe for the Extreme of Concerted Electron-Hydrogen Atom Transfer Mechanism, Tetrahedron Lett. 2009,50, 312-315.
156. Lan, Y.; Deng, L.; Liu, J.; Can, W.; Wiest, O.; Yang, Z. Wu, Y.-D. On the Mechanisism of the Palladium Catalyzed Intramolecular Pauson-Khand Reaction, J. Org. Chem., 2009, 74, 5049-5058.
157. Liu, Q.; Lan, Y.; Liu, J.; Li, G.; Wu, Y.-D.; Lei, A. Revealing a Second Transmetalation Step in the Negishi Coupling and Its Competition with Reductive Elimination: Improvement in the Interpretation of the Mechanism of Biaryl Syntheses, J. Am. Chem. Soc. 2009, 131, 10201-10210.
158. Jiang, M.; Chen, X. L.; Wu, X. H. Chen, M. J.; Wu, Y.-D.; Guo, Z. H. Catalytic Mechanism of SHCHC Synthase in the Menaquinone Biosynthesis of Escherichia coli: Identification and Mutational Analysis of the Active Site Residues, Biochemistry,2009, 48, 6921-6931.
159. Qiu, H.; Chen, S. J.; Wang, C. S.; Wu, Y.-D.; Guzei, I. A.; Chen, X. T.; Xue, Z. L. Synthesis and Characterization of Siloxy, Aminoxy, and Oxo Complexes from the Reaction of a Tantalum Amide Silyl Complex with Oxygen, Inorg. Chem. 2009, 48, 3073-3079.
160. Chen, S.-J.; Zhang, X.-H.; Lin, Z.; Wu, Y.-D.; Xue, Z.-L. Reacti, vities of d0 transition metal complexes toward oxygen. Synthetic and mechanistic studies, Science in China--Chemistry, 2009, 52, 1723-1, 733.
161. Zuo, C.-S.; Wiest, O.; Wu, Y.-D. Parameterization and Validation of salvation Corrected Atomic Radii, J. Phys. Chem. A2009, 113, 12028-12034.
162. Da, L.-T.; Quan, J.-M.; Wu, Y.-D. Understanding the Formation of Bridging Sheet of HIV-1 Glycoprotein gp120, J. Phys. Chem. B. 2009, 113, 14536-14543.
163. Lan, Y.; Wang, C.; Sowa, J. R., Jr.; Wu, Y.-D.. A Theoretical Investigation on the Mechanism of a Palladium-Mediated Formal 6 pi Electrocyclic Synthesis of 9,10-Dihydrophenanthrenes, J. Org . Chem. 2010, 75, 951-954.
164. Wu, X.-H.; Zhang, H.; Wu, Y.-D. Is Hydrogen-bonded Network of Asp-His-Ser/Thr-Trp Tetrad Important to the WD40-repeat Proteins? Protein: Structure, function, and bioinformatics, 2010, 78, 1186-1194.
165. Jiang, F.; Han, W.; Wu, Y.-D. Influence of Side Chain Conformations on Local Conformational Features of Amino Acids and Implication for Force Field Development, J. Phys. Chem. B. 2010, 114, 5840-5850.
166. Liu, H.-L.; Peng, Q.; Wu, Y.-D..; Chen, D.; Hou, X.-L.; Sabat, M.; Pu, L. Highly Enantioselective Recognition of Structurally Diverse alpha-Hydroxycarboxylic Acids using a Fluorescent Sensor, Angew. Chem. Int. Ed. 2010, 49, 602-606.
167. Wu, X.-H..; Zou, G.-L.; Quan, J.-M.; Wu, Y.-D. Theoretical Study on the Catalytic Mechanism of Adenosine Deaminase fromMus musculus, J. Comput. Chem. 2010, 31, 2238-2247.
168. Han, W.; Wan, G.; Jiang, F.; Wu, Y.-D. PACE Force Field for Protein Simulations: I. Full Parameterization of Version 1 and Verification, J. Chem. Theor. Comput. 2010, 6, 3373-3389.
169. Han, W.; Wan, G.; Wu, Y.-D. PACE Force Field for Protein Simulations: II. Folding Simulations of Peptides, J. Chem. Theor. Comput. 2010, 6, 3390-3402.
170. Wu, X.-H.; Chen, R.-C.; Gao, Y.; Wu, Y.-D. The effect of Asp-His-Ser/Thr-Trp tetrad on the thermostability of WD40-repeat Proteins, Biochemistry, 2010, 49, 10237-10245.
171. Li, Q.; Wongkhan, K.; Luo, X.; Batsanov, A. S.; Howard, J. A. K.; Lan, Y.; Wu, Y.-D.; Lei, A.; Marder, T. B. A Novel Dimerization Reaction of triarylphosphine-substituted vinylphenyl-ketone Analogous to Morita-Baylis-Hillman, Chin. Sci. Bul.2010, submitted.
172. Da, L.-T.; Quan, J.-M.; Wu, Y.-D. Understanding the Binding Mode and Function of BMS-488043 Against HIV-1 Viral Entry, Protein, 2011, 79(6): 1810-1819.
173. Da, L.-T.; Wu, Y.-D. Theoretical Studies of the Interactions and Interferences of HIV-1 Glycoprotein gp120 and Its Co-receptor CCR5, J. Chem. Inf. Modeling 2011, 51, 359-369.
174. Zuo, C.-S.; Wiest, O.; Wu, Y.-D. Theoretical study on the structural features and conformational stabilities of heteroatom-bridged calixarenes, J. Phys. Org. Chem. 2011, 79(6):1810-1879.
175. Chen, B.; Hou, X.-L.; Li, Y.-X.; Wu, Y.-D. Mechanistic Understanding of the Unexpected Meta-Selectivity in Copper-Catalyzed Anilide C-H bond Arylation: A DFT Study, J. Am. Chem. Soc.2011, 133, 7668-7671.
176. Yang, Y.-F.; Shi, T.; Zhang, X.-H.; Tang, Z.-X.; Wen, Z.-Y.; Quan, J.-M.; Wu, Y.-D. Theoretical Studies on the Mechanism and Stereoselectivity of Rh(Phebox)-catalyzed Asymmetric Reductive Aldol Reaction,Org. Biomol. Chem., 2011, 9,5845-5855.
177. Chen, J.-P.; Peng Q.; Lei, B.-L.; Hou, X.-L.; Wu, Y.-D. Chemo- and Regioselectivity- Tunable Pd-Catalyzed Allylic Alkylation of lmines, J. Am. Chem. Soc. 2011, 133(36): 14180-14183.
178. Chen, K., Wang, Z.-C.; Schlangen, M., Wu, Y.-D.; Zhang, X.-H.; Schwarz, H. Thermal Activation of Methane and Ethene by Bare MO.+ (M=Ge, Sn, and Pb): A Combined Theoretical/Experimental Study. Chem. Eur. J. 2011, 17(35): 9619-9625.
179. Wan. C. K., Han, W., Wu, Y.-D. Parameterization of PACE force field for Membrane Environment and Simulation of Helical Peptides and Helix-Helix Association, J. Chem. Theor. Comput. 2012, 8(1): 300-313.
180. Li, L.-C.; Zhan, H.-M.; Duan, P.-F.; Liao, J.; Quan, J-M.; Hu, Y.; Chen, Z.-Z.; Zhu, J.; Liu, M.-H.; Wu, Y.-D.; Deng, J.-G. Self-Assembling Nanotubes Consisting of Rigid Cyclic Peptides, Adv. Funct. Mater. 2012, 22(14): 3051-3056.
181. Yang, Y.-F.; Cheng, G.-J.; Zhang, X.-H.; Inoue, S; Wu, Y.-D.. Silicon-Containing Formal Electron Four-Membered Ring Systems: Antiaromatic, Aromatic, or Nonaromatic?, Chem. -Eur. J. 2012, 18(24): 7516-7524.
182. Wu, X.-H., Wang, Y., Zhuo, Z., Jiang,F., Wu, Y.-D.. Identifying the Hotspots on the Top Faces of WD40-Repeat Proteins from Their Primary Sequences by Bulges and DHSW Tetrads, PLoS ONE. 2012, 7(8): e43005.
183. Chen, P., Brenda A. Dougan, Zhang, X.-H., Wu, Y.-D., Xue Z.-L.. Reactions of a tungsten alkylidyne complex with mono-dentate phosphines: Thermodynamic and theoretical studies, Polyhedron.2012,OI:10.1016/j.poly.2012.07.042.
184. Peng, Q., Yan, H., Zhang, X.-H., Wu, Y.-D.. Conjugate Addition vs Heck Reaction: A Theoretical Study on Competitive Coupling Catalyzed by Isoelectronic Metal (Pd(II) and Rh(I)), J. Org. Chem. 2012, 77, 7487−7496.
185.Zhao, K.; Cheng, G.-J.; Yang, H.; Shang, H.; Zhang, X.; Wu, Y.-D.; Tang, Y.. Total Synthesis of Incarvilleatone and Incarviditone: Insight into Their Biosynthetic Pathways and Structure Determination, Org. Lett. 2012, 14, 4878-4881.
186. Jiang, F.; Han, W.; Wu, Y.-D.. The Intrinsic Conformational Features of Amino Acids from Protein Coil Library and Their Applications in Force Field Development, Phys. Chem. Chem. Phys., 2013, Accepted Manuscript
________________________________________
3. Yun-Dong Wu, Lung Wa Chung, and Xin-Hao Zhang. Hydrosilylation Reactions Discovered in the Last Decade: Combined Experimental and Computational Studies on the New Mechanisms, in Computational Modeling for Homogeneous and Enzymatic Catalysis, Jamal Musaev and Keji Morokuma Eds. Wiley-VCH, 2007.
updated on Jan 17, 2013