杨胜勇
博士 教授
四川大学 华西医院生物治疗国家重点实验室
计算机辅助药物分子设计;计算生物学。
个性化签名
- 姓名:杨胜勇
- 目前身份:在职研究人员
- 担任导师情况:
- 学位:博士
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学术头衔:
博士生导师
- 职称:高级-教授
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学科领域:
勘查地质学
- 研究兴趣:计算机辅助药物分子设计;计算生物学。
杨胜勇,教授,博士生导师。1999年毕业于四川大学化学学院,获物理化学专业博士学位。1995年,新加坡南洋理工大学访问学者。1999年-2001年,香港科技大学化学系博士后。2003年1月-2005年10月,加拿大Calgary大学研究助理,同时兼任Bayer公司高级研究员。2005年10月通过985平台进入四川大学华西医院生物治疗国家重点实验室工作。担任四川省药学会药物化学专委会 副主任委员。四川省肿瘤学会靶向治疗专委会 委员。《Pharmacology & Pharmacy》 编委。《J. Amer. Chem. Soc.》 特邀审稿人。《J. Med. Chem.》 特邀审稿人。《Proteins》 特邀审稿人。《J. Chem. Inf. Mod.》 特邀审稿人。《J. Theor. Comput. Chem.》 特邀审稿人。《Eur. J. Med. Chem.》 特邀审稿人。《Bioorg. Med. Chem. Lett.》 特邀审稿人。
主要从事药物分子设计方法、先导化合物优化、靶向药物设计、合成与开发等研究工作。研究方向包括:(1) 新型抗肿瘤靶向药物的研发。(2) 新型治疗自身免疫性疾病药物的研发。(3) 先导化合物优化与合成研究。(4) 药物分子设计新方法研究。(5) 系统生物学。主持了包括863、国家创新药物重大专项、国家自然科学基金、教育部新世纪优秀人才资助计划、四川省杰出青年基金等多项国家和省部级项目。至今已在包括Leukemia, J. Amer. Chem. Soc., Clinica Cancer Res., Drug Disc. Today, J. Med. Chem., Plos ONE, Proteins, J. Comput. Chem., Organometallics, J. Phys. Chem. A 等国内外重要期刊上发表SCI研究论文100余篇。曾获四川省科技进步奖一项。研究领域:计算机辅助药物分子设计;计算生物学。
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杨胜勇, Sheng-Yong Yang, † Miklos J. Szabo, † Artur Michalak, ‡ Thomas Weiss, § Warren E. Piers, † Richard F. Jordan, and Tom Ziegler*, †
Organometallics 2005, 24, 1242-1251,-0001,():
-1年11月30日
A combined quantum-mechanical (QM) and molecular-mechanical (MM) method has been used to explore the potential of neutral azoligand-based Grubbs type Pd(Ⅱ) complexes as catalysts for ethylene-acrylonitrile copolymerization. The first part of the investigation ncludes complexation of the monomers to the catalyst, the first insertion step, and isomerization of the first insertion product 1. The results show that the ð-complexation energies of acrylonitrile and ethylene are comparable, but the acrylonitrile insertion has a lower barrier over ethylene insertion by ca. 5 kcal/mol in the first step. The leading product 1 might conduct a series of isomerizations with a lower barrier to form different chelate structures. However, the most stable isomers have the CN group in the R-position. The second part explores the further role of the kinetic insertion product 1. It is shown that 1 readily can complex another ethylene or acrylonitrile monomer. Unfortunately, it is even more favorable for 1 to coordinate its Pd(Ⅱ) center to a nitrogen atom on a R-cyano-alkyl group of another 1 complex, leading to inert oligomers of 1 that do not further react with ethylene or acrylonitrile. Trimers of 1 are preferred over dimers because they allow for an optimal linear Pd-NC bonding mode with an angle of 180°. The preference for palladium coordination to the nitrogen on a R-cyano-alkyl group over N-coordination to acrylonitrile stems from the fact that the acrylonitrile nitrogen is less electron rich due to donation to the ð* orbital of the olefinic bond.
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【期刊论文】Optimizing the Structures of Minimum and Transition State on the Free Energy Surface
杨胜勇, Sheng-Yong Yang, Iordan Hristov, Paul Fleurat-Lessard, and Tom Ziegler*
J. Phys. Chem. A 2005, 109, 197-204,-0001,():
-1年11月30日
Presented here is the application of a scheme for optimizing the structures of minima and transition states on the free energy surface (FES) for a path along a fixed reaction coordinate with the aid of ab initio molecular dynamics (AIMD) simulation. In the direction of the reaction coordinate, the values corresponding to the stationary points were optimized using the quasi-Newton method, in which the gradient of the free energy along the reaction coordinate was obtained by a constraint AIMD method, and the Bofill Hessian update scheme was used. The equilibrium values for the other directions were taken as the corresponding averages in the dynamic simulation. This scheme was applied to several elementary bimolecular addition reactions: (A) BH3 + H2O f H2O
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杨胜勇, Sheng-Yong Yang, Paul Fleurat-Lessard, Iordan Hristov, and Tom Ziegler*
J. Phys. Chem. A 2004, 108, 9461-9468,-0001,():
-1年11月30日
Density functional theory (DFT) together with Car-Parrinello ab initio molecular dynamics (CP-AIMD) simulation has been used to investigate the free energy profiles of two representative SN2 reactions: (A) Cl-+ CH3Cl f ClCH3 + Cl-; (B) NH3 + H3BNH3 f H3NBH3 + NH3. The free energy profiles along the reaction coordinates at 300 K and 600 K were determined directly by a pointwise thermodynamic integration (PTI) technique. Comparison between the well-known double-well potential energy profile (PEP) and the free energy profiles (FEP) has been made. The results show that, for reaction A, the double-well profile is maintained for the FEP at 300 K due to the stronger ion-dipole interaction between chloromethane and the chloride anion. In comparison with the PEP, the FEP has a higher central barrier and a more shallow well depth. However, at 600 K the double wells almost disappear on the FEP, whereas the central barrier increases further. For reaction B, the 300 K FEP also presents a higher central barrier peak and a more shallow well depth compared to the PEP. However, when the temperature increases to 600 K, a saddle shape FEP is obtained, which indicates that the reaction has changed mechanism from an associative SN2 reaction to a dissociative SN1 reaction. This change is driven by entropy.
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杨胜勇, Miklos J. Szabo, † Richard F. Jordan, ‡ Artur Michalak, § Warren E. Piers, † Thomas Weiss, | Sheng-Yong Yang, † and Tom Ziegler*, †
Organometallics 2004, 23, 5565-5572,-0001,():
-1年11月30日
Combined gradient-corrected density functional theory and molecular mechanics (QM/MM) has been used to investigate the copolymerization of ethylene with the CH2dCHX R-olefins, where X)-H, -Me, -CN,-OOMe, -OC(O)-Me, -Cl. The cationic NNPd (Ⅱ) diimine complex and its modified neutral and anionic derivatives have been used as catalysts, where NN)-NRCR2CR3NR¢¢-, R) aryl group, and R2, R3) BH3-, H. The consecutive insertion steps of CH2dCHX into the Pd-CH3 bond and of ethylene into the Pd-C(X)HCH2CH3 bond have been investigated. Focus has been put on the role of the X functional groups and the effect of the cationic, neutral, and anionic environments on the Pd (Ⅱ)-diimine system. Calculations have been performed on the CH2dCHX monomers, model catalysts, precursor ð-complexes, and ó-complexes of the monomers, as well as the chelate and H-agostic insertion products. The transition state of the insertion reaction and the corresponding activation energy was determined for both investigated insertion steps. The results show that the X group has only a minor effect on the insertion of the CH2dCHX monomers into the Pd-CH3 bond. On the other hand, the barrier for insertion of ethylene into the Pd-CHXR bond revealed an increase with the electron-withdrawing ability of X. We predict that the application of neutral and anionic catalysts leads to a preference for ð-complexation over ó-complexation of the polar monomers. Unfortunately, for an anionic model system the barriers for the first and second insertion are significantly increased for ethylene, whereas the first insertion barrier for the polar monomers only is moderately increased. Thus, while anionic catalysts are highly tolerant toward polar monomers, they are nearly inactive toward ethylene insertion.
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杨胜勇, Yi-Zhi Huang, Sheng-Yong Yang *, Xiang-Yuan Li
Journal of Organometallic Chemistry 689(2004)1050-1056,-0001,():
-1年11月30日
Conventional criteria and indices of aromaticity, including electronic, geometric, energetic and magnetic aspects have been applied to examine the aromaticity of five typical transition metal heterocyclic complexes, i.e. six-membered osmabezene 1 and iridabenzene 2, five-membered cobaltacyclopentadiene 3 and iridacyclopentadiene 4, and four-membered tungstacyclobutadiene 5. The results show that the cyclic, planar, conjugated and H€uckel 4n þ 2 rule s criteria in the transition-metal-containing heterocycles of the five complexes studied are all met. Five quantitative aromaticity indices, including Bird aromatic index (In), homodesmotic reaction aromatic stabilization energy (HASE), absolute hardness (g), diamagnetic susceptibility exaltation (K) and NMR chemical shift (dH), qualitatively lead to a consistent and affirmative conclusion that all of them are aromatic. However, they fail to draw a common conclusion for their relative magnitudes of aromaticity, which proves once again the multidimensional character of aromaticity.
Transition metal heterocyclic complex, Aromaticity, Aromaticity index
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杨胜勇, 杨胜勇*, 包子民, 李象远
化学学报,2003,61(7):1025~1029,-0001,():
-1年11月30日
使用密度泛函理论和定性轨道分析方法研究了六配位锇(Ⅳ)卟啉络合物[Os(por)L2](L=cH],OCH3,SCH3,SeCH3,C1,Br,I)中不同的轴向配体对络合物的结构和磁性的影响.结果表明,不同性质的轴向配体对锇的两个eg轨道(即dxx和dz)的影响不同,导致锇具有不同的电子组态:(1)当轴向配体为反位影响很强的cH3时,L-O-L弯曲,这种弯曲导致致dxx和dyz。轨道能级分裂,整个络合物表现为弯曲抗磁;(2)当轴向配体为反位影响很弱的0CH],SCH3,SeCH3以及卤素C1,Br,I时,L-O-L均保持线性,其中单面Ⅱ供体性较强的SCH3,SeCH3,使得dxx和dyz轨道能级有较大的分裂,络合物呈线性抗磁;单面”供体性较弱的OcH],其dxx和dyz轨道能级分裂较小,整个络合物呈线性顺磁;卤素则由于其双面”供体的等同性,使得它对dxx和dyz轨道的影响一样,其简并性仍得以保持,络合物也表现为线性顺磁。
锇,, 卟啉,, 轴向配体效应,, 密度泛函理论,, 轨道相互作用
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【期刊论文】Electronic reason for the stabilization of osmabenzyne
杨胜勇, Sheng-Yong Yang *, Xiang-Yuan Li, Yi-Zhi Huang
Journal of Organometallic Chemistry 658(2002)9-14,-0001,():
-1年11月30日
The electronic reason for the stabilization of osmabenzyne Os[=C=C(SiMe3)=C(CH3)=C(SiMe3)=C=H]Cl2(PPh3)2 has been examined with the aid of orbital interaction analysis and density functional theory calculations. The results show that the sixmembered metallacycle exhibits somewhat aromatic properties. The filled metal dx2 y2/-orbital interacts with the equatorial p-orbital of the high reactive carbyne carbon (=C) in a back-bonding fashion, which can deactivate the carbyne carbon. The chloride ligand trans to the carbyne carbon, which is a stronger p-donor, can enhance the d/p interaction. On the other hand, the p-donor ligand trans and cis to the carbyne carbon benefit the dxz /3p back-bonding interaction between the metal and carbon unit, hence stabilizing the osmabenzyne. And the silyl group on the carbon adjacent to the carbyne carbon can prevent the protonation back to the corresponding osmabenzene through its polarization effect in a way.
Osmabenzyne, Stabilization, Electronic reason
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杨胜勇, Sheng-Yong Yang, Wa-Hung Leung, * and Zhenyang Lin*
Organometallics 2001, 20, 3198-3201,-0001,():
-1年11月30日
The majority of six-coordinate d4 osmium/ruthenium(IV) porphyrin complexes [M(por)X2] have been found to be paramagnetic and have linear X-M-X structural units. However, an exception is found for [Os-(por)R2] and [Os(por)(SR)2] (R) alkyl), which are diamagnetic. While the S-Os-S unit in [Os(por)(SR)2] is linear, the R-Os-R unit in [Os(por)R2] is found to be significantly bent. In this note, the geometric features and electronic structures of the dialkyl and dithiolate complexes of osmium(IV) porphyrins have been investigated by density functional calculations.
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【期刊论文】Protonation Reactions of [MH(Cl)(PPh3)2(norbornadiene)] (M) Ru, Os)
杨胜勇, Sheng Hua Liu, † Sheng-Yong Yang, † Shu Tak Lo, † Zhitao Xu, † Weng Sang Ng, † Ting Bin Wen, † Zhong Yuan Zhou, ‡ Zhenyang Lin, *, † Chak Po Lau, ‡ and Guochen Jia*, †
Organometallics 2001, 20, 4161-4169,-0001,():
-1年11月30日
Protonation of [RuH(Cl)(PPh3)2(NBD)] (NBD) norbornadiene) in benzene with a limiting amount of HOTf gives [RuH(OTf)(PPh3)2(NBD)], norbornene, and [RuCl2(PPh3)2]2. In dichloromethane, [RuH(Cl)(PPh3)2(NBD)] reacts with a limiting amount of HOTf to give [RuH(OTf)(PPh3)2(NBD)], norbornene, and the trimetallic complex [Ru3Cl5(PPh3)6]OTf. In contrast, protonation of [OsH(Cl)(PPh3)2(NBD)] in benzene or dichloromethane with limiting HOTf only gives [OsH(OTf)(PPh3)2(NBD)]. In the protonation of [RuH(Cl)(PPh3)2(NBD)], the norbornene is likely produced through the intermediate [RuH(HCl)(PPh3)2(NBD)]OTf. The involvement of [RuH(HCl)(PPh3)2(NBD)]+ in the formation of norbornene is supported by theoretical calculations based on the B3LYP density functional theory. The fact that norbornene is not produced in the protonation of [OsH(Cl)(PPh3)2(NBD)] can be attributed to the stronger osmium-olefin interaction.
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杨胜勇, Pradip Munshi, † A. Denise Main, ‡ John C. Linehan, ‡ Chih-Cheng Tai, † and Philip G. Jessop*, †
Published on Web 06/13/2002,-0001,():
-1年11月30日
A trace amount of alcohol cocatalyst and a stoichiometric amount of base are required during the hydrogenation of CO2 to formic acid catalyzed by ruthenium trimethylphosphine complexes. Variation of the choice of alcohol and base causes wide variation in the rate of reaction. Acidic, nonbulky alcohols and triflic acid increase the rate of hydrogenation an order of magnitude above that which can be obtained with traditionally used methanol or water. Similarly, use of DBU rather than NEt3 increases the rate of reaction by an order of magnitude. Turnover frequencies up to 95 000 h-1 have now been obtained, and even higher rates should be possible using the cocatalyst and amine combinations identified herein. Preliminary in situ NMR spectroscopic observations are described, and the possible roles of the alcohol and base are discussed.
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