梅晔 精密光谱科学与技术国家重点实验室研究员
















导航
个人资料
个人概况
研究方向
开授课程
科研项目
学术成果
荣誉及奖励



个人资料
部门： 精密光谱科学与技术国家重点实验室
性别： 男
专业技术职务： 教授
毕业院校： 南京大学
学位： 理学博士
学历： 研究生
联系电话：
电子邮箱： samuel.y.mei@gmail.com
办公地址： 中山北路校区理科大楼A1012
通讯地址： 上海市中山北路3663号华东师范大学中山北路校区理科大楼A1012
邮编： 200062
传真：


教育经历
理学学士，南京大学基础学科教学强化部，1998年9月--2002年6月
理学博士，南京大学化学化工学院，2002年9月--2007年6月


工作经历
研究员 2012年8月至今
华东师范大学精密光谱科学与技术国家重点实验室

兼职教授2017年9月-11月
俄克拉荷马大学化学和生物化学系

副研究员2009年3月至2012年7月
华东师范大学精密光谱科学与技术国家重点实验室

博士后2007年6月至2009年2月
南京大学物理系

研究助理2005年4月–2005年5月
香港科技大学

访问****2009年8月至11月
新加坡南洋理工大学

访问副教授2010年10月至2011年1月
新加坡南洋理工大学

访问****2013年8月至2014年7月
美国国立卫生研究院




个人简介


社会兼职
俄克拉荷马大学化学系和生物化学系兼职教授





研究领域
课题组主页

研究方向
1. 用于蛋白质分子计算机模拟的极化和非极化力场
2. 蛋白质大分子体系的多尺度模拟
3. 计算结构生物学


团队成员
槐喆 （博士生 2017--）
靳淑伟（硕士生 2018--）
薛园菲（博士生 2019--）
王家宁（博士生 2020--）

毕业成员
陆小亮 (硕士 2010--2013)
郭漫 (硕士2010--2013)
高雅 (博士 2009--2014) 华东师范大学优秀毕业生
曾娟 (博士 2009--2014)
黎永秀 (博士 2011--2014)
牟丽蓉 (硕士 2011--2014)
林冰冰 (硕士 2011--2014)
贾相瑜 (博士 2011--2016) 上海市优秀毕业生
刘凤娇 (博士 2013--2018) 上海市优秀毕业生
柳维 (博士 2013--2019)
王美婷 (博士 2014--2019)
李鹏飞 (博士 2014--2019) 华东师范大学优秀毕业生
童正青（博士 2014--2019）
王晓慧 (博士2015--2020)




开授课程
理论分子生物物理




科研项目
基金
华东师范大学科研创新基金（2017）
上海市拔尖人才计划（2015）
上海市青年科技启明星项目A类 (2011)
国家自然科学基金委面上项目（2012-2015, 2018-2021, 2021-2024）
国家自然科学基金委青年项目（2009-2011）
华东师范大学青年创新项目（2011-2012）
江苏省博士后基金
中国博士后基金





学术成果

Journal Articles


85.Hu, W.; Li, P.*; Wang, J.-N.; Xue, Y.; Mo, Y.*; Zheng, J.; Pan, X.; Shao, Y.; Mei, Y.*, Accelerated computation of free energy profile at ab initioquantum mechanical/molecular mechanics accuracy via a semi-empirical reference-potential. 3. Gaussian smoothing on density-of-states, Journal of Chemical Theory and Computation,16, 11, 6814-6822 (2020)
DOI:10.1021/acs.jctc.0c00794
84. Guo, J.; Yang, L.; Gao, Y.; Zhao, C.; Mei, Y.*; Song, Y.-Y.*,Insight of MOF environment-dependent enzyme activity via MOFs-in-nanochannels configuration, ACS Catalysis, 10, 5949-5958 (2020)
DOI:10.1021/acscatal.0c00591
83.Tong, Z.; Huai, Z.; Mei, Y.; Mo, Y.*,Reproducing the low-temperature excitation energy transfer dynamics of Phycoerythrin 545 light-harvesting complex with a structure-based model Hamiltonian, Journal of Chemical Physics, 152, 135101 (2020)
DOI:10.1063/1.**
82. Shao, Y.*; Mei, Y.; Sundholm, D.*; Kaila, Ville R. I.*,Benchmarking the performance of time-dependent density functional theory methods on biochromophores, Journal of Chemical Theory and Computation,16, 587-600 (2020)
DOI:10.1021/acs.jctc.9b00823
81. Zhang, Y.; Liu, W.; Li, Z.; Kumar, V.; Alvarez-Cabrera, A. L.; Leibovitch, E. C.; Cui, Y.; Mei, Y.; Bi, G.-Q.; Jacobson, S.; Zhou, Z. H.*,Atomic structure of the human herpesvirus 6B capsid and capsid-associated tegument complexes, Nature Communications, 10, 5346 (2019)
DOI:10.1038/s41467-019-13064-x
80. Pan, X.; Li, P.; Ho J.; Pu J.*; Mei, Y.*; Shao, Y.*,Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semiempirical parameters with force matching, Physical Chemistry Chemical Physics, 21, 20595-20605 (2019) (selected as the2019 PCCP Hot Article)
DOI:10.1039/C9CP02593F
79. Liu, W; Li, P.; Mei, Y.*,Discovery of SBF1 as an allosteric inhibitor targeting the PIF-pocket of 3-phosphoinositide-dependent protein kinase-1, Journal of Molecular Modeling, 25, 187 (2019)
DOI:10.1007/s00894-019-4069-5
78. Li, P.; Liu, F.; Shao, Y.; Mei, Y.*,Computational insights into endo/exo selectivity of the Diels–Alder reaction in explicit solvent at ab initio quantum mechanical/molecular mechanical level, Journal of Physical Chemistry B, 123, 5131-5138 (2019)
DOI:10.1021/acs.jpcb.9b01989
77. Qian, J.; Xia, M.X.; Liu, W.; Li, L.J.; Yang, J.; Mei, Y.; Meng, Q.C.; Xie, Yan*,Glabridin resensitizes p-glycoprotein-overexpressing multidrug-resistant cancer cells to conventional chemotherapeutic agents, European Journal of Pharmacology, 852, 231-243 (2019)
DOI:10.1016/j.ejphar.2019.04.002
76. Wang, M. T.; Mei, Y.*; Ryde, U.*,Host–guest relative binding affinities at density-functional theory level from semiempirical molecular dynamics simulations, Journal of Chemical Theory and Computation, 15, 2659-2671 (2019)
DOI:10.1021/acs.jctc.8b01280
75. Tong, Z.; Huai, Z.; Mei, Y.; Mo, Y.*,Influence of the protein environment on the electronic excitation of chromophores in the phycoerythrin 545 light–harvesting complex: a combined MD-QM/MM method with polarized protein–specific charge scheme, Journal of Physical Chemistry B, 123, 2040-2049 (2019)
DOI:10.1021/acs.jpcb.8b11764
74. Liu, W.; Dai, X.; Jih, J.; Chan, K.; Trang, P.; Yu, X.; Balogun, R.; Mei, Y.; Liu, F.; Zhou, Z. H.*,Atomic structures and deletion mutant reveal different capsid-binding patterns and functional significance of tegument protein PP150 in murine and human cytomegaloviruses with implications for therapeutic development, PLOS Pathogens, 15, 1-26 (2019)
DOI:10.1371/journal.ppat.**
73. Wang, M. T.; Mei, Y.*; Ryde, U.*,Predicting relative binding affinity using nonequilibrium QM/MM simulations,Journal of Chemical Theory and Computation, 14, 6613–6622 (2018)
DOI:10.1021/acs.jctc.8b00685
72. Li, P.; Jia, X.; Pan, X.; Shao, Y.; Mei, Y.*,Accelerated computation of free energy profile atab initioquantum mechanical/molecular mechanics accuracy via a semi-empirical reference potential. I. weighted thermodynamics perturbation, Journal of Chemical Theory and Computation, 14, 5583–5596 (2018)
DOI:10.1021/acs.jctc.8b00571
71. Li, P.; Liu, F.; Jia, X.; Shao, Y.; Hu, W.*; Zheng, J.; Mei, Y.*,Efficient computation of free energy surfaces of Diels–Alder reactions in explicit solvent atab initioQM/MM level, Molecules, 23, 2487 (2018) (Invited contribution toSpecial Issue “Combined Quantum Mechanical and Molecular Mechanical Methods and Simulations”)
DOI:10.3390/molecules**
70. Gao, Y.; Zhu, T.*; Zhang, C.M.; Zhang, J.Z.H.; Mei, Y.*,Comparison of the unfolding and oligomerization of human prion protein under acidic and neutral environments by molecular dynamics simulations, Chemical Physics Letters,706, 594–600 (2018)
DOI:10.1016/j.cplett.2018.07.014
69. Li, P. F.; Jia, X. Y.; Wang, M. T.; Mei, Y.*,Comparison of accuracy and convergence rate between equilibrium and nonequilibrium alchemical transformations for calculation of relative binding free energy, Chinese Journal of Chemical Physics,30, 789?799 (2017) (invited article)
DOI:10.1063/1674-0068/30/cjcp**
68. Liu, F. J.; Yang, Z. Y.; Yu, Y. M.; Mei, Y.*; Houk, K. N.*,Bimodal Evans–Polanyi relationships in dioxirane oxidations of sp3 C–H: Non-perfect synchronization in generation of delocalized radical intermediates, Journal of the American Chemical Society, 139, 16650–16656 (2017)
DOI:10.1021/jacs.7b07988
67. Wang, M. T.; Li, P. F. (co-first author); Jia, X. Y.; Liu, W.; Shao, Y.; Hu, W. X.; Zheng, J.; Brooks, B;Mei, Y.*,Efficient strategy for the calculation of solvation free energies in water and chloroform at the quantum mechanical/molecular mechanical level, Journal of Chemical Information and Modeling, 57, 2476?2489 (2017)
DOI:10.1021/acs.jcim.7b00001
66. Sun, Z.*; Zhu, T.; Wang, X.;Mei, Y.; Zhang, JZH*,Optimization of convergence criteria for fragmentation methods, Chemical Physics Letters, 687, 163–170 (2017)
DOI:10.1016/j.cplett.2017.08.059
65. Liu, W.; Jia, X. Y.; Wang, M. T.; Li, P. F.; Wang, X. H.; Hu, W. X.; Zheng, J.;Mei, Y.*,Calculations of the absolute binding free energy for Ralstonia Solanacearum Lectins bound with methyl-α-L-fucoside at molecular mechanical and quantum mechanical/molecular mechanical levels, RSC Advances,7, 38570?38580 (2017)
DOI:10.1039/c7ra06215j
64. Huang, J.;Mei, Y.; Koenig, G.; Simmonett, A.; Pickard, F.; Wu, Q.; Wang, L.-P.; MacKerell, A.; Brooks, B.; Shao, Y.*,An estimation of hybrid quantum mechanical/molecular mechanical (QM/MM) polarization energies for small molecules using polarizable force-field approaches, Journal of Chemical Theory and Computation,13, 679?695 (2017)
DOI:10.1021/acs.jctc.6b01125
63. Gao, Y.*; Zhang, C.; Zhang, J. Z. H.;Mei, Y.*,Evaluation of the coupled two-dimensional main chain torsional potential in modeling intrinsically disordered proteins, Journal of Chemical Information and Modeling, 57, 267–274 (2017)
DOI:10.1021/acs.jcim.6b00589
62. Zeng, J.*; Li, Y. X.; Zhang, J. Z. H.; Mei, Y.,Examination of the quality of various force fields and solvation models for the equilibrium simulations of GA88 and GB88, Journal of Molecular Modeling,22, 177 (2016)
DOI:10.1007/s00894-016-3027-8
61. Liu, F.J.; Zhang, J. Z. H.; Mei, Y.*,The origin of the cooperativity in the streptavidin-biotin system: A computational investigation through molecular dynamics simulations, Scientific Reports, 6,27190 (2016)
DOI:10.1038/srep27190
60. Liu, F. J.; Yang, Z. Y. (co-first author); Mei, Y.; Houk, Kendall N.*,QM/QM’ direct molecular dynamics of water-accelerated Diels-Alder reaction, Journal of Physical Chemistry B, 120, 6250?6254 (2016)
DOI:10.1021/acs.jpcb.6b02336
59. Jia, X. Y.; Wang, M. T. (co-first author); Shao, Y.; Koenig, G.; Brooks, B.; Zhang, J. Z. H.; Mei, Y.*,Calculations of solvation free energy through energy reweighting from molecular mechanics to quantum mechanics, Journal of Chemical Theory and Computation,12, 499?511 (2016)
DOI:10.1021/acs.jctc.5b00920
58. Koenig, G.; Mei, Y.; Pickard, F.; Simmonett, A.; Miller, B.; Herbert, J.; Woodcock, H. L.; Brooks, B.; Shao, Y.*,Computation of hydration free energies using the multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) method, Journal of Chemical Theory and Computation, 12, 332?344 (2016)
DOI:10.1021/acs.jctc.5b00874
57. Jia, X. Y.; Mei, Y.; Zhang, J. Z. H.; Mo, Y.*,Hybrid QM/MM study of FMO complex with polarized protein-specific charge, Scientific Reports, 5, 17096 (2015)
DOI:10.1038/srep17096
56. Mei, Y.*; Simmonett, A. C.; Pickard IV, F. C.; DiStasio Jr., R. A.; Brooks, B. R.; Shao, Y. H.*,Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions, Journal of Physical Chemistry A, 119, 5865-5882 (2015)
DOI:10.1021/acs.jpca.5b03159
55. Gao, Y.; Li, Y. X.; Mou, L. R.; Lin, B. B.; Zhang, J. Z. H.; Mei, Y.*,Correct folding of an α-helix and a β-hairpin using a polarized 2D torsional potential, Scientific Reports, 5, 10359 (2015)
DOI:10.1038/srep10359
54. Gao, Y.; Li, Y. X.; Mou, L. R.; Hu, W. X.; Zheng, J.; Zhang, J. Z. H.; Mei, Y.*,Coupled two-dimensional main chain torsional potential for protein dynamics II: Performance and validation, Journal of Physical Chemistry B, 119, 4188-4193 (2015)
DOI:10.1021/jp510215c
53. Sodt, A.; Mei, Y.; Koenig, G.; Tao, P.; Steele, R.; Brooks, B.; Shao, Y.*,Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. I. Estimation of polarization energies, Journal of Physical Chemistry A, 119, 1511-1523 (2015)
DOI:10.1021/jp**
52. Duan, L. L.; Gao, Y.; Ji, C. G.; Mei, Y.; Zhang, Q. G.; Tang, B.; Zhang, J. Z. H.*,Energetics of protein backbone hydrogen bonds and their local electrostatic environment, Science China-Chemistry, 57, 1708-1715 (2014)
DOI:10.1007/s11426-014-5246-0
51. Li, Y. X.; Zhang, J. Z. H.; Mei, Y.*,Molecular dynamics simulation of protein crystal with polarized protein-specific force field, Journal of Physical Chemistry B, 118, 12326-12335 (2014)
DOI:10.1021/jp503972j
50. Ji, C. G.; Mei, Y.*,Some practical approaches to treating electrostatic polarization of proteins, Accounts of Chemical Research,47, 2795-2803 (2014)
DOI:10.1021/ar500094n
49. Duan, L. L.*;Mei, Y.; Zhang, Q. G.; Tang, B.; Zhang, J. Z. H.,Protein’s native structure is dynamically stabilized by electronic polarization, Journal of Theoretical and Computational Chemistry, 13, ** (2014)
DOI:10.1142/S02**057
48. Mou, L. R.; Jia, X. Y.; Gao, Y.; Li, Y. X.; Zhang, J. Z. H.; Mei, Y.*,Folding simulation of Trp-cage utilizing a new AMBER compatible force field with coupled main chain torsions, Journal of Theoretical and Computational Chemistry, 13, ** (2014)
DOI:10.1142/S02**266
47. Lin, B. B.; Gao, Y.; Li, Y. X; Zhang, J. Z. H.; Mei, Y.*,Implementing electrostatic polarization cannot fill the gap between experimental and theoretical measurements for the ultrafast fluorescence decay of Myoglobin, Journal of Molecular Modeling, 20, 2189 (2014)
DOI:10.1007/s00894-014-2189-5
46. Koenig, G.*; Pickard IV, F. C.; Mei, Y.; BrooksB. R.,Predicting hydration free energies with a hybrid QM/MM approach: An evaluation of implicit and explicit solvation models in SAMPL4, Journal of Computer-Aided Molecular Design,28, 245-257 (2014)
DOI:10.1007/s10822-014-9708-4
45. Jia, X. Y.; Zeng, J.; Zhang, J. Z. H.; Mei, Y.*,Accessing the applicability of polarized protein-specific charge in linear interaction energy analysis, Journal of Computational Chemistry, 35, 737-747 (2014)
DOI:10.1002/jcc.23547
44. Jia, X. Y.; Wang, X. W.; Liu, J. F.; Zhang, J. Z. H.; Mei, Y.*; He, X.*,An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins, Journal of Chemical Physics, 139, 214104 (2013)
DOI:10.1063/1.**
43. Lu, X. L.; Zeng, J.; Gao, Y.; Zhang, J. Z. H.; Zhang, D. W.;Mei, Y.*,The intrinsic helical propensities of the helical fragments in prion protein under neutral and low pH conditions: A replica exchange molecular dynamics study, Journal of Molecular Modeling, 19,4897-4908 (2013)
DOI:10.1007/s00894-013-1985-7
42. Zeng, J.; Jia, X. Y.; Zhang, J. Z. H.;Mei, Y.*,The F130L mutation in streptavidin reduces its binding affinity to biotin through electronic polarization effect, Journal of Computational Chemistry, 34,2677-2686 (2013)
DOI:10.1002/jcc.23421
41. Guo, M.;Mei, Y.*,Equilibrium and Folding Simulations of NS4B H2 in pure water and water/2,2,2-Trifluoroethanol mixed solvent: Examination of solvation models, Journal of Molecular Modeling, 19,3931-3939 (2013)
DOI:10.1007/s00894-013-1933-6
40. Gao, Y.; Lu, X. L.; Duan, L. L., Zhang, D. W.;Mei, Y.*; Zhang, J. Z. H.*,Direct folding simulation of a long helix in explicit water, Applied Physics Letters, 102, 193706 (2013)
DOI:10.1063/1.**
39. Li, Y. X.; Gao, Y.; Zhang, X. Q.; Wang, X. Y.; Mou, L. R.; Duan, L. L.; He, X.*;Mei, Y.*; Zhang, J. Z. H.*,A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation, Journal of Molecular Modeling, 29, 3647-3657 (2013)
DOI:10.1007/s00894-013-1879-8
38. Duan, L. L.; Zhu, T.;Mei, Y.*; Zhang, Q. G.; Tang, B.; Zhang, J. Z. H.*;An implementation of hydrophobic force in implicit solvent molecular dynamics simulation for packed proteins, Journal of Molecular Modeling, 19, 2605-2612 (2013)
DOI:10.1007/s00894-013-1798-8
37. Jia, X. Y.; Zhang, J. Z. H.*;Mei, Y.*,Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solvent, Journal of Molecular Modeling, 19, 2355–2361 (2013)
DOI:10.1007/s00894-013-1776-1
36. Zeng, J.; Duan, L. L.; Zhang, J. Z. H.;Mei, Y.*,A numerically stable restrained electrostatic potential charge fitting method, Journal of Computational Chemistry, 34, 847-853 (2013)
DOI:10.1002/jcc.23208
35. Ren, S.; Zeng, J.;Mei, Y.; Zhang, J. Z. H.; Yan, S. F.; Fei, J.; Chen, L.*,Discovery and characterization of novel, potent, and selective cytochrome P450 2J2 inhibitors, Drug Metabolism and Disposition, 41,60-71 (2013)
DOI:10.1124/dmd.112.048264
34. Xu, Z. J.; Lazim, R.;Mei, Y.; Zhang, D. W.*,Stability of the β-structure in prion protein: A molecular dynamics study based on polarized force field, Chemical Physics Letters? 539-540, 239-244 (2012)
DOI:10.1016/j.cplett.2012.05.025
33. Mei, Y; He, X; Ji, C.G.; Zhang, D.W.; Zhang, J.Z.H.*,A fragmentation approach to quantum calculation of large molecular systems, Progress in Chemistry, 24, 1058 (2012)
DOI: N/A
32. Xu, Z. J.; Lazim, R.; Sun, T. D.;Mei, Y.; Zhang, D. W.,Solvent effect on the folding dynamics and structure of E6ap characterized from ab initio protein folding simulations, Journal of Chemical Physics, 136, 135102 (2012)
DOI:10.1063/1.**
31. Mei, Y.*; Li, Y. L.; Zeng, J.; Zhang, J. Z. H.*,Electrostatic polarization is critical for the strong binding in streptavidin-biotin system, Journal of Computational Chemistry,33, 1374 (2012)
DOI:10.1002/jcc.22970
30. Duan, L. L.; Gao, Y.;Mei, Y.*; Zhang, Q. G.; Tang, B.; Zhang, J. Z. H.*,Folding of helix is critically stabilized by polarization of backbone hydrogen bonds: study in explicit water, Journal of Physical Chemistry B, 116, 3430 (2012)
DOI:10.1021/jp212516g
29. Gao, Y.; Guo, M.;Mei, Y.; Zhang, J. Z. H.*,Protein-water hydrogen bonds are stabilized by electrostatic polarization, Molecular Physics, 110, 595 (2012)
DOI:10.1080/**.2012.668965
28. Mei, Y.*; Wei, C. Y.; Yip, Y. M.; Ho, C. Y.; Zhang, J. Z. H., Zhang, D. W.*,Folding and thermodynamic studies of Trp-cage based on polarized force field, Theoretical Chemistry Accounts, 131, 1168 (2012)
DOI:10.1007/s00214-012-1168-0
27. Lazim, R.;Mei, Y.*; Zhang, D. W.*,Replica exchange molecular dynamics simulation of structure variation from α/4β-fold to 3α-fold protein, Journal of Molecular Modeling, 18, 1087 (2012)
DOI:10.1007/s00894-011-1147-8
26. Gao, Y; Lu, X. L.; Duan, L. L.; Zhang, J. Z. H*,Mei, Y.*,Polarization of intraprotein hydrogen bond is critical to thermal stability of short helix, Journal of Physical Chemistry B, 116, 549 (2012)
DOI:10.1021/jp208953x
25. Mei, Y.*; Zhang, D. W.*; Duan, L. L.; Zhang, Q. G.; Zhang, J. Z. H.*,Folding of EK peptide and its dependence on salt concentration and pH: A computational study, Science China-Chemistry, 54, 1974 (2011)
DOI:10.1007/s11426-011-4399-3
24. Li, Y. L.;Mei, Y.*; Zhang, D. W.; Xie, D. Q.; Zhang, J. Z. H.*,Structure and dynamics of a dizinc metalloprotein: effect of charge transfer and polarization, Journal of Physical Chemistry B, 115, 10154 (2011)
DOI:10.1021/jp203505v
23. Wei? C. Y.; Tung? D.; Yip Y. M.;Mei? Y.*; Zhang? D. W.*?Communications: The electrostatic polarization is essential to differentiate the helical propensity in polyalanine mutants? Journal of Chemical Physics? 134? 171101 (2011)
DOI:10.1063/1.**
22. Wei? C. Y.;Mei? Y.; Zhang? D. W.*?Theoretical study on the HIV-1 integrase-5CITEP complex based on polarized force fields? Chemical Physics Letters? 495? 121 (2010)
DOI:10.1016/j.cplett.2010.06.048
21. Xu? Z. J.;Mei? Y.; Duan? L. L.; Zhang? D. W.*?Hydrogen bonds rebuilt by polarized protein-specific charges? Chemical Physics Letters? 495? 151-154 (2010)
DOI:10.1016/j.cplett.2010.06.073
20. Wei? C. Y.; Liu? Z. Y.; Zhang? D. W.;Mei? Y.?Docking of raltegravir to HIV-1 integrase structure ensemble? Journal of Theoretical & Computational Chemistry? 9? 1053 (2010)
DOI:10.1142/s02**201
19. Duan? L. L.;Mei? Y.*; Li? Y. L.; Zhang? Q. G.; Zhang? J. Z. H.*?Simulation of the thermodynamics of folding and unfolding of the Trp-cage mini-protein TC5b using different combinations of force fields and solvation models? Science China-Chemistry? 53? 196-201 (2010)
DOI:10.1007/s11426-009-0196-7
18. Duan? L. L.;Mei? Y.*; Zhang? D. W.; Zhang? Q. G.; Zhang? J. Z. H.*?Folding of a helix at room temperature is critically aided by electrostatic polarization of intraprotein hydrogen bonds? Journal of the American Chemical Society? 132? 11159-11164 (2010)
DOI:10.1021/ja102735g
17. Tong? Y.;Mei? Y.*; Li? Y. L.; Ji? C. G.; Zhang? J. Z. H.*?Electrostatic polarization makes a substantial contribution to the free energy of avidin-biotin binding? Journal of the American Chemical Society? 132? 5137-5142 (2010)
DOI:10.1021/ja909575j
16. Lu? Y. P.;Mei? Y.; Zhang? J. Z. H.; Zhang? D. W.*?Communications: Electron polarization critically stabilizes the Mg2+ complex in the catalytic core domain of HIV-1 integrase? Journal of Chemical Physics? 132, 131101(2010)
DOI:10.1063/1.**
15. Duan? L. L.;Mei? Y.; Zhang? Q. G.; Zhang? J. Z. H.*?Intra-protein hydrogen bonding is dynamically stabilized by electronic polarization? Journal of Chemical Physics? 130? 115102 (2009)
DOI:10.1063/1.**
14. Mei? Y.; Zhang? J. Z. H.*?Numerical stabilities in fitting atomic charges to electric field and electrostatic potential? Journal of Theoretical & Computational Chemistry? 8? 925-942 (2009)
DOI:10.1142/s02**295
13. Tong? Y.;Mei? Y.; Zhang? J. Z. H.*; Duan? L. L.; Zhang? Q. G.?Quantum calculation of protein solvation and protein-ligand binding free energy for HIV-1 protease/water complex? Journal of Theoretical & Computational Chemistry? 8? 1265-1279 (2009)
DOI:10.1142/s02**313
12. Tong? Y.; Ji? C. G.;Mei? Y.; Zhang? J. Z. H.*?Simulation of NMR data reveals that proteins′ local structures are stabilized by electronic polarization? Journal of the American Chemical Society? 131? 8636-8641 (2009)
DOI:10.1021/ja901650r
11. Li? Y. L.; Han? L.;Mei? Y.; Zhang? J. Z. H.*?Time-dependent density functional theory study of absorption spectra of metallocenes? Chemical Physics Letters? 482? 217-222 (2009)
DOI:10.1016/j.cplett.2009.10.026
10. Ji? C. G.;Mei? Y.; Zhang? J. Z. H.*?Developing polarized protein-specific charges for protein dynamics: MD free energy calculation of pK(a) shifts for Asp(26)/Asp(20) in thioredoxin? Biophysical Journal? 95? 1080-1088 (2008)
DOI:10.1529/biophysj.108.131110
9. Ding? Y.;Mei? Y.; Zhang? J. Z. H.*?Quantum mechanical studies of residue-specific hydrophobic interactions in p53-MDM2 binding? Journal of Physical Chemistry B? 112? 11396-11401 (2008)
DOI:10.1021/jp**
8. Ding? Y.;Mei? Y.; Zhang? J. Z. H.; Tao? F.-M.?Efficient bond function basis set for pi-pi interaction energies? Journal of Computational Chemistry? 29? 275-279 (2008)
DOI:10.1002/jcc.20788
7. Wu? E. L.;Mei? Y.; Han? K. L.*; Zhang? J. Z. H.*?Quantum and molecular dynamics study for binding of macrocyclic inhibitors to human alpha-thrombin? Biophysical Journal? 92? 4244 (2007)
DOI:10.1529/biophysj.106.099150
6. Duan? L. L.; Tong? Y.;Mei? Y.; Zhang? Q. G.; Zhang? J. Z. H.*?Quantum study of HIV-1 protease-bridge water interaction? Journal of Chemical Physics? 127? 145101 (2007)
DOI:10.1063/1.**
5. Mei? Y.; Ji? C. G.; Zhang? J. Z. H.*?A new quantum method for electrostatic solvation energy of protein? Journal of Chemical Physics? 125? 094906 (2006)
DOI:10.1063/1.**
4. Mei? Y.; Wu? E. L.; Han? K. L.; Zhang? J. Z. H.?Treating hydrogen bonding inab initiocalculation of biopolymers? International Journal of Quantum Chemistry? 106? 1267-1276 (2006)
DOI:10.1002/qua.20875
3. He? X.;Mei? Y.; Xiang? Y.; Zhang? D. W.; Zhang? J. Z. H.*?Quantum computational analysis for drug resistance of HIV-1 reverse transcriptase to nevirapine through point mutations? Proteins-Structure Function and Bioinformatics? 61? 423-432 (2005)
DOI:10.1002/prot.20578
2. Mei? Y.; He? X.; Xiang? Y.; Zhang? D. W.; Zhang? J. Z. H.*?Quantum study of mutational effect in binding of efavirenz to HIV-1 RT? Proteins-Structure Function and Bioinformatics? 59? 489-495 (2005)
DOI:10.1002/prot.20455
1. Mei? Y.; Zhang? D. W.; Zhang? J. Z. H.*?New method for direct linear-scaling calculation of electron density of proteins? Journal of Physical Chemistry A? 109? 2-5 (2005)
DOI:10.1021/jp045109y




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