These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Journal Abstract Search

320 related items for PubMed ID: 27552235

  • 1. Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.
    Shen L, Wu J, Yang W.
    J Chem Theory Comput; 2016 Oct 11; 12(10):4934-4946. PubMed ID: 27552235
    [Abstract] [Full Text] [Related]

  • 2.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 3.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 4.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 5. QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase.
    Hu H, Lu Z, Yang W.
    J Chem Theory Comput; 2007 Mar 11; 3(2):390-406. PubMed ID: 19079734
    [Abstract] [Full Text] [Related]

  • 6.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 7. Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes.
    Hu H, Yang W.
    Theochem; 2009 Mar 30; 898(1-3):17-30. PubMed ID: 24146439
    [Abstract] [Full Text] [Related]

  • 8.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 9.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 10. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H, Lu Z, Parks JM, Burger SK, Yang W.
    J Chem Phys; 2008 Jan 21; 128(3):034105. PubMed ID: 18205486
    [Abstract] [Full Text] [Related]

  • 11.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 12. Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian.
    Pan X, Van R, Epifanovsky E, Liu J, Pu J, Nam K, Shao Y.
    J Phys Chem B; 2022 Jun 02. PubMed ID: 35653199
    [Abstract] [Full Text] [Related]

  • 13.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 14. Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.
    Vilseck JZ, Kostal J, Tirado-Rives J, Jorgensen WL.
    J Comput Chem; 2015 Oct 15; 36(27):2064-74. PubMed ID: 26311531
    [Abstract] [Full Text] [Related]

  • 15.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 16. Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis.
    Titmuss SJ, Cummins PL, Rendell AP, Bliznyuk AA, Gready JE.
    J Comput Chem; 2002 Nov 15; 23(14):1314-22. PubMed ID: 12214314
    [Abstract] [Full Text] [Related]

  • 17. Acceleration of Ab Initio QM/MM Calculations under Periodic Boundary Conditions by Multiscale and Multiple Time Step Approaches.
    Nam K.
    J Chem Theory Comput; 2014 Oct 14; 10(10):4175-83. PubMed ID: 26588116
    [Abstract] [Full Text] [Related]

  • 18.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 19.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 20.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

    Page: [Next] [New Search]
    of 16.