GPU-Accelerated Large-Scale Molecular Simulation Toolkit
Station: Publication

Applications

  • 2019


  • [87] Y. Li, H. Gao, H. Yu, K. Jiang, H. Yu, Y. Yang, Y. Song, W. Zhang, H. Shi, Z. Lu, K. Liu, Two-dimensional polymers with versatile functionalities via gemini monomers, Science Advances, 5, eaaw9120, 2019.CrossRef
  • [86] Y.-D. Yan, Y.-H. Xue, H.-Y. Zhao, H. Liu, Z.-Y. Lu, F.-L. Gu, Insight into the Polymerization-Induced Self-Assembly via a Realistic Computer Simulation Strategy, Macromolecules, 52, 6169, 2019.CrossRef
  • [85] F.-F. Hu, Y.-W. Sun, Y.-L. Zhu, Y.-N. Huang, Z.-W. Li, Z.-Y. Sun, Enthalpy-driven self-assembly of amphiphilic Janus dendrimers into onion-like vesicles: a Janus particle model, Nanoscale, 11, 17350, 2019.CrossRef
  • [84] J.-Y. Xing, Y.-H. Xue, Z.-Y. Lu, H. Liu, In-Depth Analysis of Supramolecular Interfacial Polymerization via a Computer Simulation Strategy, Macromolecules, 52, 6393, 2019.CrossRef
  • [83] H. Gao, H. Liu, R. Zhang, Z. Lu, Structure Evolution of Binary Ligands on Nanoparticles Triggered by Competition between Adsorption Reaction and Phase Separation, The Journal of Physical Chemistry B, 2019.CrossRef
  • [82] S. Wang, H. Zhang, W. He, H. Zhou, Y. Tao, Sequence-controlled proline-based polyacrylamides via RAFT polymerization: Influence of sequence structure on polymers performances, European Polymer Journal, 109357, 2019.CrossRef
  • [81] S.-J. Li, H.-J. Qian, Z.-Y. Lu, A simulation study on the glass transition behavior and relevant segmental dynamics in free-standing polymer nanocomposite films, Soft Matter, 15, 4476, 2019.CrossRef
  • [80] S. Li, K. Li, Q. Xu, Y. Wang, C. Yu, Y. Zhou, Solution self-assembly behavior of rod-alt-coil alternating copolymers via simulations, Physical Chemistry Chemical Physics, 21, 25148, 2019.CrossRef
  • [79] Dai, L. J.; Fu, C. L.; Zhu, Y. L.; Li, Z. W.; Sun, Z. Y., Probing intermittent motion of polymer chains in weakly attractive nanocomposites, Chinese J. Polym. Sci. 2019.CrossRef
  • [78 D. Xu, L. Zhao, K. Zhang, Z.-Y. Lu, Dynamic self-assembly of block copolymers regulated by time-varying building block composition via reversible chemical reaction, Science China Chemistry, 2019.CrossRef
  • [77] Y.-C. Li, N.-B. Zhang, Z. Wei, B.-Y. Li, M.-T. Li & Y. Li, A computer simulation study of the hierarchical assembly behaviour of triblock patchy particles, Molecular Simulation, 45:9, 759-767, 2019.CrossRef
  • [76] Q.-Z. Zou, Z.-W. Li, Y.-L. Zhu, Z.-Y. Sun, Coupling and decoupling between translational and rotational dynamics in supercooled monodisperse soft Janus particles, Soft Matter, 15, 3343, 2019.CrossRef
  • [75] Y.-L. Zhu, Z.-Y. Lu, Z.-W. Li, Z.-Y. Sun, X. Liu, Effect of the Self-Assembled Structures of Hydrated Polyzwitterionic and Polyanionic Brushes on Their Self-Cleaning Capabilities, Langmuir, 35, 6669, 2019.CrossRef
  • [74] K. Zhang, H.-M. Gao, D. Xu, Z.-Y. Lu, Tethering solvophilic blocks to the ends of polymer brushes: an effective method for adjusting surface patterns, Soft Matter, 15, 890, 2019.CrossRef
  • [73] J.-B. Wu, S.-J. Li, H. Liu, H.-J. Qian, Z.-Y. Lu, Dynamics and reaction kinetics of coarse-grained bulk vitrimers: a molecular dynamics study, Physical Chemistry Chemical Physics, 21, 13258, 2019.CrossRef
  • [72] Y. Tian, J. Song, Y. Zhu, H. Zhao, F. Muhammad, T. Ma, M. Chen, G. Zhu, Understanding the desulphurization process in an ionic porous aromatic framework, Chemical Science, 10, 606, 2019.CrossRef
  • [71] J. Song, L. Lin, Z. Yang, R. Zhu, Z. Zhou, Z.-W. Li, F. Wang, J. Chen, H. Yang, X. Chen, Self-Assembled Responsive Bilayered Vesicles with Adjustable Oxidative Stress for Enhanced Cancer Imaging and Therapy, Journal of the American Chemical Society, 141, 8158, 2019.CrossRef
  • [70] B. Shen, Y. Zhu, Y. Kim, X. Zhou, H. Sun, Z. Lu, M. Lee, Autonomous helical propagation of active toroids with mechanical action, Nature Communications, 10, 1080, 2019.CrossRef
  • [69] S.-F. Lu, B.-Y. Li, Y.-C. Li, Z.-Y. Lu, Computer simulation study on the self-assembly of tethered nanoparticles with tunable shapes, RSC Advances, 9, 1354, 2019.CrossRef
  • [68] Y. Li, C. K. Mishra, Z. Sun, K. Zhao, T. G. Mason, R. Ganapathy, M. P. Ciamarra, Long-wavelength fluctuations and anomalous dynamics in two-dimensional liquids, arXiv preprint arXiv:1905.13593, 2019.CrossRef
  • [67] S.-J. Li, H.-J. Qian, Z.-Y. Lu, A comparative study on dynamic heterogeneity of supercooled polymers under nano-confinements, Physical Chemistry Chemical Physics, 2019.CrossRef
  • [66] L.-J. Dai, C.-L. Fu, Y.-L. Zhu, Z.-Y. Sun, Heterogeneous dynamics of unentangled chains in polymer nanocomposites, The Journal of Chemical Physics, 150, 184903, 2019.CrossRef
  • [65] 马兰 容婧婧 朱有亮 黄以能 孙昭艳, 软胶体粒子形成束晶的动力学模拟. 高等学校化学学报, 2019, 40(1): 195-200.CrossRef
  • [64] 徐明杰 孙玉伟 朱有亮 付翠柳 黄以能 李占伟 孙昭艳, 长径比对椭球粒子液晶行为的影响, 高等学校化学学报, 2019, 40(6): 1201-1206.CrossRef
  • [63] 王艳辉, 邹庆智, 朱有亮, 付翠柳, 黄以能, 李占伟, 孙昭艳, 软三嵌段两面神胶体粒子自组装行为的模拟研究, 高等学校化学学报, 2019,40(5): 1037-1042.CrossRef


  • 2018


  • [62] 容婧婧, 马兰, 朱有亮, 黄以能, 孙昭艳, 表面图案诱导两嵌段共聚物形成穿孔层状结构的模拟, 高等学校化学学报, 39, 2805, 2018.CrossRef
  • [61] Q. Li, Z. Wang, Y. Yin, R. Jiang, B. Li, Self-Assembly of Giant Amphiphiles Based on Polymer-Tethered Nanoparticle in Selective Solvents, Macromolecules, 51, 3050, 2018.CrossRef
  • [60] M. Li, H. Ren, F. Sun, Y. Tian, Y. Zhu, J. Li, X. Mu, J. Xu, F. Deng, G. Zhu, Construction of Porous Aromatic Frameworks with Exceptional Porosity via Building Unit Engineering, Advanced Materials, 30, 1804169, 2018.CrossRef
  • [59] C. Duan, Z. Li, S. Pang, Y.-L. Zhu, B. Lin, F. J. M. Colberts, P. J. Leenaers, E. Wang, Z.-Y. Sun, W. Ma, S. C. J. Meskers, R. A. J. Janssen, Improving Performance of All-Polymer Solar Cells Through Backbone Engineering of Both Donors and Acceptors, Solar RRL, 2, 1800247, 2018.CrossRef
  • [58] 潘登, 孙昭艳, 高分子熔体的空间密度关联, 高等学校化学学报, 39(12): 2693-2699, 2018. CrossRef
  • [57] J.-Y. Xing, Z.-Y. Lu, H. Liu, Y.-H. Xue, The selectivity of nanoparticles for polydispersed ligand chains during the grafting-to process: a computer simulation study, Physical Chemistry Chemical Physics, 20, 2066, 2018 CrossRef
  • [56] H.-h. Lin, Y.-h. Tang, H. Matsuyama, X.-l. Wang, Dissipative particle dynamics simulation on the membrane formation of polymer-solvent system via nonsolvent induced phase separation, Journal of Membrane Science, 548, 288, 2018 CrossRef
  • [55] H.-M. Gao, H. Liu, H.-J. Qian, G.-S. Jiao, Z.-Y. Lu, Multiscale simulations of ligand adsorption and exchange on gold nanoparticles, Physical Chemistry Chemical Physics, 20, 1381, 2018 CrossRef
  • [54] Z.-l. Hou, Y. Ju, Y.-w. Zong, F.-f. Ye, K. Zhao, Molecular dynamics simulations on the dynamics of two-dimensional rounded squares, Chinese Physics B, 27, 2018. CrossRef
  • [53] S.-M. Kong, H. Liu, Y.-H. Xue, X.-L. Liu, X.-X. Jia, F.-C. Cui, Polymerization-induced polymer aggregation or polymer aggregation-enhanced polymerization? A computer simulation study, Physical Chemistry Chemical Physics, 20, 24379, 2018. CrossRef
  • [52] L. Li, C. Han, D. Xu, J.-Y. Xing, Y.-H. Xue, H. Liu, Polymer-grafted nanoparticles prepared via a grafting-from strategy: a computer simulation study, Physical Chemistry Chemical Physics, 20, 18400, 2018. CrossRef
  • [51] S.-J. Li, H.-J. Qian, Z.-Y. Lu, Translational and rotational dynamics of an ultra-thin nanorod probe particle in linear polymer melts, Physical Chemistry Chemical Physics, 20, 20996, 2018. CrossRef
  • [50] Z.-W. Li, Y.-L. Zhu, Z.-Y. Lu, Z.-Y. Sun, General patchy ellipsoidal particle model for the aggregation behaviors of shape- and/or surface-anisotropic building blocks, Soft Matter, 14, 7625, 2018. CrossRef
  • [49] H. Liu, H.-Y. Zhao, F. Mueller-Plathe, H.-J. Qian, Z.-Y. Sun, Z.-Y. Lu, Distribution of the Number of Polymer Chains Grafted on Nanoparticles Fabricated by Grafting-to and Grafting-from Procedures, Macromolecules, 51, 3758, 2018. CrossRef
  • [48] Y.-L. Wang, Y.-L. Zhu, Z.-Y. Lu, A. Laaksonen, Electrostatic interactions in soft particle systems: mesoscale simulations of ionic liquids, Soft Matter, 14, 4252, 2018. CrossRef
  • [47] F. Xu, P. Zhang, J. Zhang, C. Yu, D. Yan, Y. Mai, Crystallization-Driven Two-Dimensional Self-Assembly of Amphiphilic PCL-b-PEO Coated Gold Nanoparticles in Aqueous Solution, Acs Macro Letters, 7, 1062, 2018. CrossRef
  • [46] Y.-L. Zhu, D. Pan, Z.-W. Li, H. Liu, H.-J. Qian, Y. Zhao, Z.-Y. Lu, Z.-Y. Sun, Employing multi-GPU power for molecular dynamics simulation: an extension of GALAMOST, Molecular Physics, 116, 1065, 2018 CrossRef


  • 2017


  • [45] S.-C. Yang, Z.-Y. Lu, H.-J. Qian, Y.-L. Wang, J.-P. Han, A hybrid parallel architecture for electrostatic interactions in the simulation of dissipative particle dynamics, Computer Physics Communications, 220, 376, 2017 CrossRef
  • [44] Y.-H. Xue, W. Quan, X.-L. Liu, C. Han, H. Li, H. Liu, Dependence of Grafted Polymer Property on the Initiator Site Distribution in Surface-Initiated Polymerization: A Computer Simulation Study, Macromolecules, 50, 6482, 2017 CrossRef
  • [43] D. Xiang, H. Liu, L. Yang, Y. Liang, J. Zhu, Z. Lu, Y. Hou, M. Yang, From Molecular-Level Organization to Nanoscale Positioning: Synergetic Ligand Effect on the Synthesis of Hybrid Nanostructures, Advanced Functional Materials, 27, 2017 CrossRef
  • [42] Y.-T. Liu, Y.-R. Li, X. Wang, Dynamic evolution of a vesicle formed by comb-like block copolymer-tethered nanoparticles: a dissipative particle dynamics simulation study, Physical Chemistry Chemical Physics, 19, 27313, 2017 CrossRef
  • [41] J.-B. Fan, Y. Song, H. Liu, Z. Lu, F. Zhang, H. Liu, J. Meng, L. Gu, S. Wang, L. Jiang, A general strategy to synthesize chemically and topologically anisotropic Janus particles, Science Advances, 3, 2017 CrossRef
  • [40] W. Chen, F. Cui, L. Liu, Y. Li, Assembled Structures of Perfluorosulfonic Acid Ionomers Investigated by Anisotropic Modeling and Simulations, Journal of Physical Chemistry B, 121, 9718, 2017 CrossRef
  • [39] T. Chen, H.-J. Qian, Z.-Y. Lu, Diffusion dynamics of nanoparticle and its coupling with polymers in polymer nanocomposites, Chemical Physics Letters, 687, 96, 2017 CrossRef
  • [38] R. Shi, H.-J. Qian and Z.-Y. Lu, Computer simulation study on the self-assembly of unimodal and bimodal polymer-grafted nanoparticles in a polymer melt, Phys. Chem. Chem. Phys., 19, 16524-16532, 2017 CrossRef
  • [37] G.-S. Jiao, H.-J. Qian, Z.-Y. Lu, Temperature induced transition from acceleration to deceleration of the diffusion of polymers by soft nanoparticles in their composite, Chem. Phys. Lett., 677, 152, 2017 CrossRef
  • [36] Y.-L. Zhu, Z.-W. Li, Z.-Y. Sun, Z.-Y. Lu, Computer Simulation Study on the Formation of Nanofibers by Hyper Branched Molecules, Acta Polymerica Sinica, 2, 351-358, 2017 CrossRef
  • [35] X.-M. Jia, R. Shi, G.-S. Jiao, T. Chen, H.-J. Qian, Z.-Y. Lu, Temperature Effect on Interfacial Structure and Dynamics Properties in Polymer/Single-Chain Nanoparticle Composite, Macromolecular Chemistry and Physics, 1700029, 2017 CrossRef
  • [34] Y.-T. Liu, Y.-R. Li, X. Wang, Spontaneous onion shape vesicle formation and fusion of comb-like block copolymers studied by dissipative particle dynamics, RSC Adv., 7 (9), 5130, 2017 CrossRef
  • [33] S.-C. Yang, Y.-L. Zhu, H.-J. Qian, Z.-Y. Lu, Molecular dynamics simulation of antipolyelectrolyte effect and solubility of polyzwitterions, Chemical Research in Chinese Universities, 33 (2), 261, 2017 CrossRef
  • [32] M.-C. Sun, B.-Y. Li, Y.-C. Li, Y.-D. Liu, Q. Liu, H.-L. Jiang, Z.-G. He, Y.-S. Zhao, J. Sun, Experimental observations and dissipative particle dynamic simulations on microstructures of pH-sensitive polymer containing amorphous solid dispersions, International Journal of Pharmaceutics, 517 (1-2), 185, 2017 CrossRef
  • [31] H.-W. Pei, X.-L. Liu, H. Liu, Y.-L. Zhu, Z.-Y. Lu, Enhancement of surface nonwettability by grafting loops, Phys. Chem. Chem. Phys., 19 (6), 4710, 2017 CrossRef


  • 2016

  • [30] H.-W. Pei, H. Liu, Y.-L. Zhu, Z.-Y. Lu, Understanding the wettability of a hairy surface: effect of hair rigidity and topology, Phys. Chem. Chem. Phys., 18 (28), 18767, 2016 CrossRef
  • [29] D. Xu, H. Liu, Y.-L. Zhu, Z.-Y. Lu, Three-dimensional inverse design of nanopatterns with block copolymers and homopolymers, Nanoscale, 8 (9), 5235, 2016 CrossRef
  • [28] Y.-W. Li, Z.-Y. Sun, The relationship between local density and bond-orientational order during crystallization of the Gaussian core model, Soft Matter, 12 (7), 2009, 2016 CrossRef
  • [27] Y.-L. Zhu, Z.-Y. Lu, Z.-Y. Sun, The mechanism of the emergence of distinct overstretched DNA states, The Journal of Chemical Physics, 144 (2), 024901, 2016 CrossRef
  • [26] X.-G Ye, Z.-W. Li, Z.-Y. Sun, B. Khomami, Template-Free Bottom-Up Method for Fabricating Diblock Copolymer Patchy Particles, ACS Nano, 10 (5), 5199, 2016 CrossRef
  • [25] Q.-Z. Zou, Z.-W. Li, Z.-Y. Lu, Z.-Y. Sun, Supracolloidal helices from soft Janus particles by tuning the particle softness, Nanoscale, 8 (7), 4070, 2016 CrossRef
  • [24] Z.-W. Li, Y.-L. Zhu, Z.-Y. Lu, Z.-Y. Sun, Supracolloidal fullerene-like cages: design principles and formation mechanisms, Phys. Chem. Chem. Phys., 18 (47), 32534, 2016 CrossRef
  • [23] Z.-W. Li, Z.-Y. Sun, Z.-Y. Lu, Simulation Models of Soft Janus and Patchy Particles, Self-Assembling Systems, 109, 2016 CrossRef
  • [22] Y.-W. Li, Y.-L. Zhu, Z.-Y. Sun, Probing heterogeneous dynamics from spatial density correlation in glass-forming liquids, Physical Review E, 94, 6, 2016 CrossRef
  • [21] T. Chen, H.-J. Qian, Z.-Y. Lu, Note: Chain length dependent nanoparticle diffusion in polymer melt: Effect of nanoparticle softness, The Journal of Chemical Physics, 145 (10), 106101, 2016 CrossRef
  • [20] Y.-H. Tang, H.-H. Lin, T.-Y. Liu, H. Matsuyama, X.-L. Wang, Multiscale simulation on the membrane formation process via thermally induced phase separation accompanied with heat transfer, Journal of Membrane Science, 515, 258, 2016 CrossRef
  • [19] S.-J. Li, S.-J. Xie, Y.-C. Li, H.-J. Qian, Z.-Y. Lu, Influence of molecular-weight polydispersity on the glass transition of polymers, Physical Review E, 93, 1, 2016 CrossRef
  • [18] Y.-L. Zhu, Z.-Y. Lu, G. Milano, A.-C. Shi, Z.-Y. Sun, Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems, Phys. Chem. Chem. Phys., 18 (14), 9799, 2016 CrossRef
  • [17] W.-D. Chen, Y.-L. Zhu, F.-C. Cui, L.-Y. Liu, Z.-Y. Sun, J.-Z. Chen, Y.-Q. Li, X.-H. Huang, GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential, PLOS ONE, 11 (3), e0151704 (14), 9799, 2016 CrossRef
  • [16] Z.-W. Li, Y.-L. Zhu, Z.-Y. Lu, Z.-Y. Sun, A versatile model for soft patchy particles with various patch arrangements, Soft Matter, 12 (3), 741, 2016 CrossRef
  • [15] H. Liu, Y.-L. Zhu, Z.-Y. Lu, F. Muller-Plathe, A kinetic chain growth algorithm in coarse-grained simulations, Journal of Computational Chemistry, 37 (30), 2634, 2016 CrossRef


  • 2015

  • [14] W. Wang, Y.-C. Li, Z.-Y. Lu, Coil to globule transition of homo- and block-copolymer with different topological constraint and chain stiffness, Science China Chemistry, 2015 CrossRef
  • [13] B. Wang, L. Chen, Y.-J. Sun, Y.-L. Zhu, Z.-Y Sun, T.-Z. An, Y.-H Li, Y. Lin, D.-P. Fan, Q. Wang, Development of phenylboronic acid-functionalized nanoparticles for emodin delivery, J. Mater. Chem. B, 3 (18), 3840, 2015 CrossRef
  • [12] S.-J. Xie, H.-J. Qian, Z.-Y. Lu, Hard and soft confinement effects on the glass transition of polymers confined to nanopores, Polymer, 56, 545, 2015 CrossRef
  • [11] M.-L Yue, Y.-C. Li, Y. Hou, W.-X. Cao, J.-Q. Zhu, J.-C. Han, Z.-Y. Lu, M. Yang, Hydrogen Bonding Stabilized Self-Assembly of Inorganic Nanoparticles: Mechanism and Collective Properties, ACS Nano, 150522164145005, 2015 CrossRef
  • [10] T. Chen, H.-J. Qian, Y.-L. Zhu, Z.-Y. Lu, Structure and Dynamics Properties at Interphase Region in the Composite of Polystyrene and Cross-Linked Polystyrene Soft Nanoparticle, Macromolecules, 48 (8), 2751, 2015 CrossRef
  • [9] S.-J. Xie, H.-J. Qian, Z.-Y. Lu, The glass transition of polymers with different side-chain stiffness confined in free-standing thin films, The Journal of Chemical Physics, 142 (7), 074902, 2015 CrossRef
  • [8] H.-W. Pei, H. Liu, Z.-Y. Lu, Y.-L. Zhu, Tuning surface wettability by designing hairy structures, Physical Review E, 91 (2), 2015 CrossRef


  • 2014

  • [7] W. Wang, P. Zhao, X. Yang, Z.-Y. Lu, Coil-to-globule transitions of homopolymers and multiblock copolymers, The Journal of Chemical Physics, 141 (24), 244907, 2014 CrossRef
  • [6] Z.-N. Wu, Y.-C. Li, J.-L. Liu, Z.-Y. Lu, H. Zhang, B. Yang, Colloidal Self-Assembly of Catalytic Copper Nanoclusters into Ultrathin Ribbons, Angewandte Chemie, 126, 45, 2014 CrossRef
  • [5] Y.-J. Liu, Y.-C. Li, J. He, K. J. Duelge, Z.-Y. Lu, Z.-H. Nie, Entropy-Driven Pattern Formation of Hybrid Vesicular Assemblies Made from Molecular and Nanoparticle Amphiphiles, Journal of the American Chemical Society, 136 (6), 2602, 2014 CrossRef
  • [4] S.-J. Xie, H.-J. Qian, Z.-Y. Lu, Polymer brushes: A controllable system with adjustable glass transition temperature of fragile glass formers, The Journal of Chemical Physics, 140 (4), 044901, 2014 CrossRef


  • 2013

  • [3] Y.-H. Xue, Y.-L. Zhu, W. Quan, F.-H. Qu, C. Han, J.-T. Fan, H. Liu, Polymer-grafted nanoparticles prepared by surface-initiated polymerization: the characterization of polymer chain conformation, grafting density and polydispersity correlated to the grafting surface curvature. Physical Chemistry Chemical Physics, 15 (37), 15356, 2013 CrossRef
  • [2] Z.-W. Li, Z.-Y. Lu, Y.-L. Zhu, Z.-Y. Sun and L.-J. An, A simulation model for soft triblock Janus particles and their ordered packing. RSC Advances, 3 (3), 813, 2013 CrossRef


  • 2012

  • [1] H. Liu, Y.-L. Zhu, J. Zhang, Z.-Y. Lu, and Z.-Y. Sun, Influence of Grafting Surface Curvature on Chain Polydispersity and Molecular Weight in Concave Surface-Initiated Polymerization. ACS Macro Letters, 1 (11): p. 1249-1253, 2012 CrossRef

-----------------------------------------------------------------------------------------------------------------------------------

Theories and methods of GALAMOST

  • Y.-L. Zhu, H. Liu, Z.-W. Li, H.-J. Qian,G. Milano, and Z.-Y. Lu, GALAMOST: GPU-accelerated large-scale molecular simulation toolkit. J. Comput. Chem., 34 (25), 2197, 2013 CrossRef
  • Z.-W. Li, Y.-L. Zhu, Z.-Y. Lu, Z.-Y. Sun, A versatile model for soft patchy particles with various patch arrangements, Soft Matter, 12 (3), 741, 2016 CrossRef
  • H. Liu, Y.-L. Zhu, Z.-Y. Lu, F. Muller-Plathe, A kinetic chain growth algorithm in coarse-grained simulations, Journal of Computational Chemistry, 37 (30), 2634, 2016 CrossRef
  • W.-D. Chen, Y.-L. Zhu, F.-C. Cui, L.-Y. Liu, Z.-Y. Sun, J.-Z. Chen, Y.-Q. Li, X.-H. Huang, GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential, PLOS ONE, 11 (3), e0151704 (14), 9799, 2016 CrossRef
  • Y.-L. Zhu, D. Pan, Z.-W. Li, H. Liu, H.-J. Qian, Y. Zhao, Z.-Y. Lu, Z.-Y. Sun, Employing multi-GPU power for molecular dynamics simulation: an extension of GALAMOST, Molecular Physics, 116, 1065, 2018 CrossRef
  • Z.-W. Li, Y.-L. Zhu, Z.-Y. Lu, Z.-Y. Sun, General patchy ellipsoidal particle model for the aggregation behaviors of shape- and/or surface-anisotropic building blocks, Soft Matter, 14, 7625, 2018. CrossRef