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

298 related items for PubMed ID: 26588116

  • 1. 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]

  • 2. An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations.
    Nam K, Gao J, York DM.
    J Chem Theory Comput; 2005 Jan 14; 1(1):2-13. PubMed ID: 26641110
    [Abstract] [Full Text] [Related]

  • 3. 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]

  • 4. Acceleration of Semiempirical Quantum Mechanical Calculations by Extended Lagrangian Molecular Dynamics Approach.
    Nam K.
    J Chem Theory Comput; 2013 Aug 13; 9(8):3393-403. PubMed ID: 26584095
    [Abstract] [Full Text] [Related]

  • 5.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 6. Fragment quantum mechanical calculation of proteins and its applications.
    He X, Zhu T, Wang X, Liu J, Zhang JZ.
    Acc Chem Res; 2014 Sep 16; 47(9):2748-57. PubMed ID: 24851673
    [Abstract] [Full Text] [Related]

  • 7. Rapid QM/MM approach for biomolecular systems under periodic boundary conditions: Combination of the density-functional tight-binding theory and particle mesh Ewald method.
    Nishizawa H, Okumura H.
    J Comput Chem; 2016 Dec 05; 37(31):2701-2711. PubMed ID: 27718264
    [Abstract] [Full Text] [Related]

  • 8. 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]

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

  • 10. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z, Yang W.
    J Chem Phys; 2004 Jul 01; 121(1):89-100. PubMed ID: 15260525
    [Abstract] [Full Text] [Related]

  • 11. pKa calculations in solution and proteins with QM/MM free energy perturbation simulations: a quantitative test of QM/MM protocols.
    Riccardi D, Schaefer P, Cui Q.
    J Phys Chem B; 2005 Sep 22; 109(37):17715-33. PubMed ID: 16853267
    [Abstract] [Full Text] [Related]

  • 12. Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.
    Shen L, Yang W.
    J Chem Theory Comput; 2018 Mar 13; 14(3):1442-1455. PubMed ID: 29438614
    [Abstract] [Full Text] [Related]

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

  • 14.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

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

  • 16. Reaction Path Force Matching: A New Strategy of Fitting Specific Reaction Parameters for Semiempirical Methods in Combined QM/MM Simulations.
    Zhou Y, Pu J.
    J Chem Theory Comput; 2014 Aug 12; 10(8):3038-54. PubMed ID: 26588275
    [Abstract] [Full Text] [Related]

  • 17. The implementation of a fast and accurate QM/MM potential method in Amber.
    Walker RC, Crowley MF, Case DA.
    J Comput Chem; 2008 May 12; 29(7):1019-31. PubMed ID: 18072177
    [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 15.