1. Zhang, Yingliang; Zhao, Zheng*; Liu, Haiyan*; Deriving Chemically Essential Interactions Based on Active Site Alignments and Quantum Chemical Calculations: A Case Study on Glycoside Hydrolases; ACS Catalysis, 2015, in press.

2. Xiong, Peng; Wang, Meng; Zhou, Xiaoqun; Zhang, Jiahai; Chen, Quan*; Liu, Haiyan*; Protein design with a comprehensive statistical energy function and boosted by experimental selection for foldability; Nature communications 2014, 5: 5330.

3. Hu, Yue; Liu, Haiyan*; Case Study on Temperature-Accelerated Molecular Dynamics Simulation of Ligand Dissociation: Inducer Dissociation from the Lac Repressor Protein;Journal of Physical Chemistry A 2014, 118: 9272-9279.

4. Liu, Zexian; Wang, Yongbo; Zhou, Changhai; Xue, Yu; Zhao, wei*; Liu, Haiyan*, Computationally characterizing and comprehensive analysis of zinc-binding sites in proteins; Biochimica Et Biophysica Acta-Proteins and Proteomics 2014,1844: 171-180.

5. Wan, Wen; Li, Lulu; Xu, Qianqian; Wang, Zhefan; Yao, Yuan; Wang, Rongliang; Zhang, Jia; Liu, Haiyan; Gao, Xiaolian*; Hong, Jiong*; Error removal in microchip-synthesized DNA using immobilized MutS;Nucleic Acids Research 2014, 42: e102.

6. Hu, Hao*; Liu, Haiyan; Pitfall in Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Small Solutes in Solution; Journal of Physical Chemistry B 2013, 117: 6505-6511.

7. Mai, Zhongxing; Liu, Haiyan*; Random Parameter Sampling of a Generic Three-Tier MAPK Cascade Model Reveals Major Factors Affecting Its Versatile Dynamics; Plos One 2013, 8:e54441.

8. Ma, Rui; Wang, Jichao; Hou, Zhonghuai*; Liu Haiyan*; Small-Number Effects: A Third Stable State in a Genetic Bistable Toggle Switch; Physical Review Letters 2012,109: 248107.

9. Huang, Wei; Liu, Haiyan*; Optimized grid-based protein-protein docking as a global search tool followed by incorporating experimentally derivable restraints; Proteins-Structure Function and Bioinformatics 2012,80: 691-702.

10. Liu, Haiyan*; Regulating and Programming Biological Systems With Modular Molecular Parts; Progress in Biochemistry and Biophysics 2012,39: 119-125.

11. Hu, Yue; Hong, Wei; Shi, Yunyu; Liu, Haiyan*; Temperature-Accelerated Sampling and Amplified Collective Motion with Adiabatic Reweighting to Obtain Canonical Distributions and Ensemble Averages; Journal of Chemical Theory and Computation 2012(8) 3777-3792.

12. Feng, Yan*; Wu, Jing; Cheng, Longjiu*; Liu, Haiyan; Anisotropy effect on global minimum structures of clusters: Two-center Lennard-Jones model; Journal of Chemical Physics 2011,135: 244108.

13. Lin, Zhixiong; van Gunsteren, Wilfred F; Liu, Haiyan*; Conformational state- specific free energy differences by one-step perturbation: protein secondary structure preferences of the GROMOS 43A1 and 53A6 force fields; J. Comput. Chem. 2011, 32: 2290-2297

14. Zhao, Wei; Xu, Meng; Liang, Zhi; Ding, Bo; Niu, Liwen; Liu, Haiyan*; Teng, Maikun*; Structure-based de novo prediction of zinc-binding sites in proteins of unknown function, Bioinformatics; 2011, 27: 1262-1268.

15. Zhao, Liling; Liu, Zhijun; Cao, Zanxia; Liu, Haiyan; Wang, Jihua*; Determination of thermal intermediate state ensemble of box 5 with restrained molecular dynamics simulations; Computational and Theoretical Chemistry 2011, 978: 152-159.

16. Kuntz, A-P E; Liu, HY; van Gunsteren, WF*; Enhanced sampling of particular degrees of freedom in molecular systems based on adiabatic decoupling and temperature or force scaling; J. Chem. Phys. 2011,135: 104106.

17. Lin, ZX; Liu, HY; Riniker, S; van Gunstenen, WF*; On the Use of Enveloping Distribution Sampling (EDS) to Compute Free Enthalpy Differences between Different Conformational States of Molecules: Application to 310-, α-, and π-Helices; J. Chem. Theory Comput. 2011, 7: 3884–3897.

18. Zhan, Jian; Ding, Bo; Ma, Rui; Ma, Xiaoyu; Su, Xiaofeng; Zhao, Yun; Liu, Ziqing; Wu, Jiarui; Liu, Haiyan*; Develop Reusable and Combinable Designs for Transcriptional Logic Gates; Mol. Syst. Biol. 2010, 6:388.

19. Li, Quan*; Cao, Zanxia; Liu, Haiyan; Improve the Prediction of RNA-Binding Residues Using Structural Neighbours. Protein & Peptide Letters; 2010:17:287-296.

20. Mai, Zhongxing; Liu, Haiyan*. Boolean network-based analysis of the apoptosis network: irreversible apoptosis and stable surviving. J Theor Biol. 2009,259: 760-9

21. Shen, T; Shen, W; Xiong, Y; Liu, H; Zheng, H; Zhou, H; Rui, B; Liu, J; Wu ,J; Shi Y*; Increasing the accuracy of mass isotopomer analysis through calibration curves constructed using biologically synthesized compounds. J Mass Spectrom. 2009, 44: 1066-80

22. Zhanxia Cao, Zhixiong Lin, Jun Wang, Haiyan Liu*, Refining the description of peptide backbone conformations improves protein simulations using the GROMOS 53A6 force field. J Comput Chem. 2009, 30: 645-60.

23. Quan Li, Changhai Zhou, Haiyan Liu*, Fragment-based local statistical potentials derived by combining an alphabet of protein local structures with secondary structures and solvent accessibilities. Proteins. 2009, 74: 820-36.

24. Zheng Zhao, Haiyan Liu*, A quantum mechanical/molecular mechanical study on the catalysis of the pyridoxal 5'-phosphate-dependent enzyme L-serine dehydratase. J Phys Chem B 2008, 112: 13091-100.

25. Minghui Dong, Haiyan Liu*, Origins of the different metal preferences of E. coli peptide deformylase and Bacillus Thermoproteolyticus thermolysin: a comparative QM/MM study, J.Phys.Chem. B, 2008, 112: 10280-10290.

26. Zanxia Cao, Haiyan Liu*; Using free energy perturbation to predict effects of changing force field parameters on computed conformational equilibriums of peptides; J. Chem. Phys., 2008,129: 015101.

27. Cao Xu, Jun Wang, Haiyan Liu*, A Hamiltonian replica exchange approach and its application to the study of side chain type and neighbor effects on peptide backbone conformations, J. Chem. Theory Comput., 2008,4: 1348-1359.

28. Hong Yu, Xi Chen, Yuanyuan Hong, Yao Wang, Ping Xu, Shengdong Ke, Haiyan Liu, Jiankang Zhu, David J. Olive, and Cheng-Bin Xiang*, Activated Expression of an Arabidopsis HD-START Protein Confers Drought Tolerance with Improved Root System and Reduced Stomatal Density, Plant Cell, 2008, 20, 1134-1151.

29. Jun Wang, Haiyan Liu*,A Bayesian-probability-based Method for Assigning Protein Backbone Dihedral Angles Based on Chemical Shifts and Local Sequences, J. Biomol. NMR, 2007,37:31-41

30. Ling Tang, Haiyan Liu*, Comparative Molecular Dynamics Study of Thermophilic and Mesophilic Ribonuclease HI Enzymes. J. Biomol. Struct. Dyn., 2007,24: 379-392.

31. 6. Jiusheng Chen , Haoran Zheng*, Haiyan Liu, Junqing Niu, Jianping Liu ,Tie Shen , Bin Rui Yunyu Shi, Improving metabolic flux estimation via evolutionary optimization for convex solution space, Bioinformatics, 2007, 23: 1115-1123.

32. Yuedong Yang, Haiyan Liu*; Genetic algorithms for protein conformation sampling and optimization in a discrete backbone dihedral angle space; J. Comput. Chem, 2006,27: 1593-1602.

33. Jun Wang, Yan Gu, Haiyan Liu*; Determination of conformational free energies of peptides by multidimensional adaptive umbrella sampling; J.Chem.Phys. 2006,125: 094907.

34. Haibo Yu, Daan P. Geerke, Haiyan Liu, Wilfred F. van Gunsteren*, Molecular dynamics simulations of liquid methanol and methanol-water mixtures with polarizable models, J. Comput. Chem. 2006,27: 1494-1504.

35. Sanmei Cheng, Yuedong Yang, Wenrui Wang, Haiyan Liu*; Transition State Ensemble for the Folding of B Domain of Protein A: A Comparison of Distributed Molecular Dynamics Simulations with Experiments; J.Phys. Chem. B. 2005,109: 23645-23654.

36. Husheng Ding;Yuedong Yang,Jihui Wu, Haiyan Liu*; Yunyu Shi*; Structural basis for SUMO-E2 interaction revealed by a complex model using docking approach in combination with NMR data; Proteins, 2005,61:1050.

37. G. Andres Cisneros; Haiyan Liu; Weitao Yang*; Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order "chain-of-replicas" methods; J. Chem. Phy. 2005,122:114502

38. Haiyan Liu, Zhenyu Lu, G. Andres Cisneros, Weitao Yang*; Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions, J. Chem. Phys. 2004, 121: 697.

39. Li Xie, Haiyan Liu*, Yang Weitao*; Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymes, J. Chem. Phys., 2004, 120: 8039.

40. Jianbin He,Zhiyong Zhang, Yunyu Shi, Haiyan Liu*; Efficiently explore the energy landscape of proteins in molecular dynamics simulations by amplifying collective motions, J. Chem. Phys. 2003, 119: 4005.

41. Jiang Zhu, Qianqian Zhu, Yunyu Shi and Haiyan Liu*; How Good can we predict native contacts in proteins based on decoy structures and their energies? Proteins, 2003,52: 598.

42. G.. A. Cisnero, H. Liu, Y. Zhang and W. Yang*; Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase, J. Am. Chem. Soc., 2003, 125: 10384.

43. Zhiyong Zhang, Yunyu Shi*, and Haiyan Liu*; Molecular dynamics simulations of peptides and proteins with amplified collective motions, Biophys. J., 2003, 84: 3583.

44. J-Y Hasegawa*, M. Ishida, H. Nakatsuji*, Zhengyu Lu, Haiyan Liu, Weitao Yang; Energetics of the electron transfer from bacteriopheophytin to ubiquinone in the photosynthetic reaction center of Rhodopseudomonas Viridis: theoretical study, J. Phys. Chem. B 2003,107: 838.

45. Wei Gu, Tingting Wang, Jiang Zhu, Yunyu Shi, Haiyan Liu*; Molecular dynamics simulation of the unfolding of the human prion protein domain under low pH and high temperature conditions, Biophysical Chemistry, 2003,104: 79.

46. Jihua Wang*; Zhiyong Zhang; Haiyan Liu, Yunyu Shi*; Quasi-equilibrium unfolding thermodynamics of a small protein studied by molecular dynamics simulation with an explicit water model; Phys. Rev. E. 2003,67: 061903.

47. Jiang Zhu, Yunyu Shi*, Haiyan Liu*; Parametrization of a Generalized Born/Solvent-Accessible Surface Area Model and Applications to the Simulation of Protein Dynamics; J. Phys. Chem. B 2002, 106: 4844.

48. Li Xie, Haiyan Liu*; The Treatment of Solvation by a Generalized Born Model and a Self-Consistent Charge-Density Functional Theory-Based Tight-Binding Method; J. Comput. Chem. 2002, 23: 1404.

49. Wei Gu, Jiang Zhu, Haiyan Liu*, Different Protonation states of the Bacillus Cereus Binuclear Zinc Metallo-lactamase active site studied by combined Quantum Mechanical and Molecular Mechanical sSimulations, J. Theore. Comput. Chem., 2002, 1: 69.

50. Haiyan Liu, Marcus Elstner, Efthimios Kaxiras, Thomas Frauenheim, Jan Hermans*, Weitao Yang*; Quantum Mechanics Simulation of Protein Dynamics on Long Time Scale; Proteins, 2001, 44: 484.

51. Jiang Zhu, Hao Fan, Haiyan Liu, Yunyu Shi*; Structure-based ligand design for flexible proteins: Application of new F-DycoBlock; J.Comput.Aid.Mol.Des.;2001,15: 979.

52. Jiang Zhu, Haibo Yu, Hao Fan, Haiyan Liu, Yunyu Shi*, Design of new selective inhibitors of cyclooxygenase-2 by dynamic assembly of molecular building blocks; J.Comput.Aid.Mol.Des. 2001,15: 447.

53. Haiyan Liu, Yingkai Zhang, Weitao Yang*; How is the active site of enolase organized to catalyze two different reaction steps? J. Am. Chem. Soc., 2000, 6560.

54. Yingkai Zhang, Haiyan Liu; Weitao Yang*; Free energy calculation on enzyme reactions with an efficient iterative procedure to determine mininmum energy paths on a combined abinitio QM/MM poteintial energy surface, J. Chem. Phys., 2000, 112: 3483.

55. Haiyan Liu*, Qiming Luo, Zhihong Duan, Yunyu Shi; Structure-based Ligand Design by Dynamically Assembling Molecular BuildingBlocks at Active Site, Proteins, 1999, 36: 462.

56. Qingxiang Guo*, Haiyan Liu, XQ Ruan, XQ Zheng; YY Shi, YC Liu; Experimental and theoretical studies on the inclusion complexation of beta-cyclodextrin with phenothiazine derivatives; J. Incl.Phenom. Macro.; 1999,35: 487.

57. Hu, Hao; Liu, Haiyan; Yunyu, Shi*; Incoporating Density Functional Potential in Classical Molecular Dynamics Simulation; Chinese Science Bulletin, 1998, 44: 286.

58. Luo, Qiming; Liu, Haiyan*; Duan, Zhihong; Shi, Yunyu*; Explore the functional group binding sites at the active site of HIV protease using mutiple copy simulations. Acta Biophysica Sinica, 1998,14: 303.

59. van Gunsteren, W.F.*; Liu, Haiyan; Mueller-Plathe, F.; The elucidation of enzymatic reaction mechanisms by computer simulation: Human Immunodeficiency Virus protease catalysis; J.Mol.Struct.(Theochem), 1998, 432: 9.

60. Hu, Hao; Liu, Haiyan; Shi, Yunyu*; The Reaction Pathway of the Isomerization of D-xylose catalyzed by the Enzyme D-xylose Isomerase: A Theoretical Study; Proteins,1997,27: 545.

61. Liu, Haiyan; Mark, A.E.; van Gunsteren, W.F*.; On Estimating the relative free energy of different molecular states with respect to a single reference state; J. Phys. Chem. 1996,100: 9485.

62. Liu, Haiyan; Mueller-Plathe, F.; van Gunsteren, W.F.*;Combined quantum/classical molecular dynamics study of the catalytic mechanism of HIV-protease;J. Mol. Biol. 1996,261: 454.

63. Liu, Haiyan; Mueller-Plathe, F.; van Gunsteren, W. F.*; Moleuclar dynamics with a quantum-chemical potential: solvent effects on an SN2 reaction at nitrogen; Chem. Eur. J. 1996,2: 191.

64. Mark. A.E*.; Xu, Yingwu; Liu, Haiyan; van Gunsteren, W.F.; Rapid non-empirical approaches for estimating relative binding free energies; Acta Biochimica Polonica; 1995, 42: 525.

65. Liu, Haiyan; Mueller-Plathe, F.; van Gunsteren, W.F.*; A force field for dimethyl sulfoxide and physical properties of liquid dimethyl sulfoxide calculated using molecular dynamics simulations; J. Am. Chem. Soc., 1995, 117: 4363.

66. Liu, Haiyan; Mueller-Plathe, F.; van Gunsteren, W.F.*; A molecular dynamics simulation study with a combined quantum mechanical and molecular mechanical potential energy function: solvent effects on the conformational equilibrium of dimeth-oxyethane; J. Chem. Phys., 1995: 102, 1722.

67. Mueller-Plathe, F.*; Liu, Haiyan; van Gunsteren, W.F.; Conceptual hierarchies in polymer electrolyte simulations: from quantum chemistry to molecular dynamics;Computational Polymer Science, 1995,5: 89.

68. Liu, Haiyan; Shi, Yunyu*; Combined molecular mechanical and quantum mechanical potential study of a nucleophilic reaction in solution; J. Comput. Chem., 1994, 15: 1311.

69. Liu, Haiyan; Yunyu Shi*; Combination of Molecular Dynamics Simulation Program GROMOS With Semi-empirical Quantum Chemistry Method AM1; Chinese Science Bulletin, 1993,38: 2023.

70. Liu, Haiyan; Shi, Yunyu*; Wang, Cunxin; Huang, Fuhua; On calculating the electrostatic energies of protein using a continum model; Acta Biophysica Sinica, 1991, 7: 483.

71. Wang, Cunxin*; Liu, Haiyan; Shi, Yunyu; Huang, Fuhua; Calculating the relative free energy surface in configuration space using an integration method; Chem.Phys.Lett., 1991, 179: 475.


72. Haiyan Liu*; QM/MM energy functions, configuration optimizations and free energy simulations of enzyme catalysis, in Kinetics and Dynamics: from Nano to Bio-Scale, Challenges and Advances in Computational Chemistry and Physics, Eds P.Paneth and A. DybalaDefratyka, , Springer Verlag, 2010.

73. Haiyan Liu*, Zhiyong Zhang, Jianbin He, Yunyu Shi; Using collective coordinates to guide conformational sampling in atomic simulations. In Normal Mode Analysis: Theory and Applications to Biological and Chemical Systems. Eds Q. Cui and I. Bahar, Chapman & Hall/CRC 2006.

74. Yingkai Zhang, Haiyan Liu, Weitao Yang*; Ab initio QM/MM and free energy calculations of enzyme reactions, in Computational Methods for Macromolecules: Challenges,Methods, Ideas - Proceedings of the 3rd International workshop on Algorithms for Macromolecullar Modelling, New York, October 13-15, 2000. Eds. Schlick, T. and Gan, H.H. Lecture Notes in Computational Science and Engineering , Springer Verlag, 2002.

75. Zhengyu Lu, Haiyan Liu, Marcus Elstner, Weitao Yang*, Parameterization of COSMO Solvent Model for Self-Consistent charge Density-Functional Based Tight-Binding Calculations;in REVIEWS OF MODERN QUANTUM CHEMISTRY A Celebration of the Contributions of Robert G Parr, K.D. Sen Ed, World Scientific, Singapore, 2002.

76. Mark. A. E.*; Scheafer, Heiko; Liu, Haiyan, van Gunsteren, W.F.; Estimating relative free energies from a single simulation of the initial state; in Computational Molecular Dynmiacs: Chanllenges, Mothods, Ideas; Deufhard, P.; Hermans, J.; Leimkuhler, B., Mark, A.E.; Reich, S.; Skeel R.D.; (Eds.); Springer-verlag Berlin Heidelberg, 1999, PP149-162.