基本介紹
- 中文名：梅曄
- 畢業院校：南京大學
- 學位/學歷：博士
- 職業：教師
- 專業方向：用於蛋白質分子計算機模擬的極化和非極化力場
- 任職院校：華東師範大學精密光譜科學與技術國家重點實驗室
研究方向,人物經歷,教育經歷,工作經歷,主講課程,學術成果,
研究方向
1.用於蛋白質分子計算機模擬的極化和非極化力場
2. 蛋白質大分子體系的多尺度模擬
3. 計算結構生物學
人物經歷
教育經歷
理學學士，南京大學基礎學科教學強化部，1998年9月--2002年6月
理學博士，南京大學化學化工學院，2002年9月--2007年6月
工作經歷
研究員 2012年8月至今華東師範大學精密光譜科學與技術國家重點實驗室
兼職教授2017年9月-11月俄克拉荷馬大學化學和生物化學系
副研究員2009年3月至2012年7月華東師範大學精密光譜科學與技術國家重點實驗室
博士後2007年6月至2009年2月南京大學物理系
研究助理2005年4月–2005年5月香港科技大學
訪問學者2009年8月至11月新加坡南洋理工大學
訪問副教授2010年10月至2011年1月新加坡南洋理工大學
訪問學者2013年8月至2014年7月美國國立衛生研究院
俄克拉荷馬大學化學系和生物化學系兼職教授
主講課程
理論分子生物物理
學術成果
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
50. Ji, C. G.; Mei, Y.*,Some practical approaches to treating electrostatic polarization of proteins, Accounts of Chemical Research,47, 2795-2803 (2014)
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, 1440005 (2014)
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, 1450026 (2014)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
