GPUを用いた分子モデリング
出典: フリー百科事典『ウィキペディア（Wikipedia）』 (2022/09/15 13:46 UTC 版)
GPUを用いた分子モデリング（GPUをもちいたぶんしモデリング、molecular modeling on GPU）は、グラフィックス・プロセッシング・ユニット（GPU）を用いて分子シミュレーションを行う技術である[1]。
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- ^ Koji Yasuda (2008). “Accelerating Density Functional Calculations with Graphics Processing Unit”. J. Chem. Theory Comput. 4 (8): 1230–1236. doi:10.1021/ct8001046. PMID 26631699.
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- ^ Leslie Vogt; Roberto Olivares-Amaya; Sean Kermes; Yihan Shao; Carlos Amador-Bedolla; Alán Aspuru-Guzik (2008). “Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units”. J. Phys. Chem. A 112 (10): 2049–2057. Bibcode: 2008JPCA..112.2049V. doi:10.1021/jp0776762. PMID 18229900.
- ^ Ivan S. Ufimtsev & Todd J. Martinez (2008). “Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation”. J. Chem. Theo. Comp. 4 (2): 222–231. doi:10.1021/ct700268q. PMID 26620654.
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- ^ Gábor J. Tornai; István Ladjánszki; Ádám Rák; Gergely Kis & György Cserey (2019). “Calculation of quantum chemical two-electron integrals by applying compiler technology on GPU”. J. Chem. Theo. Comp. 15 (10): 5319–5331. doi:10.1021/acs.jctc.9b00560. PMID 31503475.
- ^ Joshua A. Anderson; Chris D. Lorenz; A. Travesset (2008). “General Purpose Molecular Dynamics Simulations Fully Implemented on Graphics Processing Units”. Journal of Computational Physics 227 (10): 5342–5359. Bibcode: 2008JCoPh.227.5342A. doi:10.1016/j.jcp.2008.01.047.
- ^ Christopher I. Rodrigues; David J. Hardy; John E. Stone; Klaus Schulten & Wen-Mei W. Hwu. (2008). “GPU acceleration of cutoff pair potentials for molecular modeling applications.”. In CF'08: Proceedings of the 2008 Conference on Computing Frontiers, New York, NY, USA: 273–282.
- ^ Peter H. Colberg; Felix Höfling (2011). “Highly accelerated simulations of glassy dynamics using GPUs: Caveats on limited floating-point precision”. Comp. Phys. Comm. 182 (5): 1120–1129. arXiv:0912.3824. Bibcode: 2011CoPhC.182.1120C. doi:10.1016/j.cpc.2011.01.009.
- ^ Yousif, Ragheed Hussam (2020). “Exploring the Molecular Interactions between Neoculin and the Human Sweet Taste Receptors through Computational Approaches”. Sains Malaysiana 49 (3): 517–525. doi:10.17576/jsm-2020-4903-06.
- ^ M. Harger, D. Li, Z. Wang, K. Dalby, L. Lagardère, J.-P. Piquemal, J. Ponder, P. Ren (2017). “Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs”. Journal of Computational Chemistry 38 (23): 2047–2055. doi:10.1002/jcc.24853. PMC 5539969. PMID 28600826.
[続きの解説]
「GPUを用いた分子モデリング」の続きの解説一覧
- 1 GPUを用いた分子モデリングとは
- 2 GPUを用いた分子モデリングの概要
- 3 関連項目
- GPUを用いた分子モデリングのページへのリンク
