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

317 related items for PubMed ID: 24320361

  • 21. An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase.
    Wang X, He X.
    Molecules; 2018 Sep 20; 23(10):. PubMed ID: 30241317
    [Abstract] [Full Text] [Related]

  • 22. Estimates of ligand-binding affinities supported by quantum mechanical methods.
    Söderhjelm P, Kongsted J, Genheden S, Ryde U.
    Interdiscip Sci; 2010 Mar 20; 2(1):21-37. PubMed ID: 20640794
    [Abstract] [Full Text] [Related]

  • 23. Some practical approaches to treating electrostatic polarization of proteins.
    Ji C, Mei Y.
    Acc Chem Res; 2014 Sep 16; 47(9):2795-803. PubMed ID: 24883956
    [Abstract] [Full Text] [Related]

  • 24. Calculation of protein-ligand interaction energies by a fragmentation approach combining high-level quantum chemistry with classical many-body effects.
    Söderhjelm P, Aquilante F, Ryde U.
    J Phys Chem B; 2009 Aug 13; 113(32):11085-94. PubMed ID: 19618955
    [Abstract] [Full Text] [Related]

  • 25. Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.
    Wang B, Yang KR, Xu X, Isegawa M, Leverentz HR, Truhlar DG.
    Acc Chem Res; 2014 Sep 16; 47(9):2731-8. PubMed ID: 24841937
    [Abstract] [Full Text] [Related]

  • 26. Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
    Genheden S, Ryde U.
    Proteins; 2012 May 16; 80(5):1326-42. PubMed ID: 22274991
    [Abstract] [Full Text] [Related]

  • 27. 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]

  • 28. FACTS: Fast analytical continuum treatment of solvation.
    Haberthür U, Caflisch A.
    J Comput Chem; 2008 Apr 15; 29(5):701-15. PubMed ID: 17918282
    [Abstract] [Full Text] [Related]

  • 29. An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules.
    Li S, Li W, Fang T.
    J Am Chem Soc; 2005 May 18; 127(19):7215-26. PubMed ID: 15884963
    [Abstract] [Full Text] [Related]

  • 30. Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.
    Li H.
    J Chem Phys; 2009 Nov 14; 131(18):184103. PubMed ID: 19916594
    [Abstract] [Full Text] [Related]

  • 31. Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory.
    Antony J, Grimme S.
    J Comput Chem; 2012 Aug 05; 33(21):1730-9. PubMed ID: 22570225
    [Abstract] [Full Text] [Related]

  • 32. Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules.
    Takano Y, Houk KN.
    J Chem Theory Comput; 2005 Jan 05; 1(1):70-7. PubMed ID: 26641117
    [Abstract] [Full Text] [Related]

  • 33. Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description.
    Bauer S, Mathias G, Tavan P.
    J Chem Phys; 2014 Mar 14; 140(10):104102. PubMed ID: 24628147
    [Abstract] [Full Text] [Related]

  • 34. 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]

  • 35. Calculation of solvation free energy from quantum mechanical charge density and continuum dielectric theory.
    Wang M, Wong CF.
    J Phys Chem A; 2006 Apr 13; 110(14):4873-9. PubMed ID: 16599457
    [Abstract] [Full Text] [Related]

  • 36. Nonuniform charge scaling (NUCS): a practical approximation of solvent electrostatic screening in proteins.
    Schwarzl SM, Huang D, Smith JC, Fischer S.
    J Comput Chem; 2005 Oct 13; 26(13):1359-71. PubMed ID: 16021598
    [Abstract] [Full Text] [Related]

  • 37. A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.
    Sun H, Wen J, Zhao Y, Li B, McCammon JA.
    J Chem Phys; 2015 Dec 28; 143(24):243110. PubMed ID: 26723595
    [Abstract] [Full Text] [Related]

  • 38. Development of a methodology to compute solvation free energies on the basis of the theory of energy representation for solutions represented with a polarizable force field.
    Suzuoka D, Takahashi H, Ishiyama T, Morita A.
    J Chem Phys; 2012 Dec 07; 137(21):214503. PubMed ID: 23231247
    [Abstract] [Full Text] [Related]

  • 39. Electrostatic field-adapted molecular fractionation with conjugated caps for energy calculations of charged biomolecules.
    Jiang N, Ma J, Jiang Y.
    J Chem Phys; 2006 Mar 21; 124(11):114112. PubMed ID: 16555879
    [Abstract] [Full Text] [Related]

  • 40. A new method for direct calculation of total energy of protein.
    He X, Zhang JZ.
    J Chem Phys; 2005 Jan 15; 122(3):31103. PubMed ID: 15740185
    [Abstract] [Full Text] [Related]

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