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Journal Abstract Search

1068 related items for PubMed ID: 23841453

  • 21. Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.
    Ibrahim MA.
    J Chem Inf Model; 2011 Oct 24; 51(10):2549-59. PubMed ID: 21942911
    [Abstract] [Full Text] [Related]

  • 22. Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations.
    Lin H, Truhlar DG.
    J Phys Chem A; 2005 May 05; 109(17):3991-4004. PubMed ID: 16833721
    [Abstract] [Full Text] [Related]

  • 23. The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties.
    Riahi S, Rowley CN.
    J Comput Chem; 2014 Oct 30; 35(28):2076-86. PubMed ID: 25178266
    [Abstract] [Full Text] [Related]

  • 24. Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.
    Dieterich JM, Werner HJ, Mata RA, Metz S, Thiel W.
    J Chem Phys; 2010 Jan 21; 132(3):035101. PubMed ID: 20095751
    [Abstract] [Full Text] [Related]

  • 25. Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.
    Bryce RA.
    Future Med Chem; 2011 Apr 21; 3(6):683-98. PubMed ID: 21554075
    [Abstract] [Full Text] [Related]

  • 26. A free-energy perturbation method based on Monte Carlo simulations using quantum mechanical calculations (QM/MC/FEP method): application to highly solvent-dependent reactions.
    Hori K, Yamaguchi T, Uezu K, Sumimoto M.
    J Comput Chem; 2011 Apr 15; 32(5):778-86. PubMed ID: 21341291
    [Abstract] [Full Text] [Related]

  • 27. 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]

  • 28. Molecular dynamics study of zinc binding to cysteines in a peptide mimic of the alcohol dehydrogenase structural zinc site.
    Brandt EG, Hellgren M, Brinck T, Bergman T, Edholm O.
    Phys Chem Chem Phys; 2009 Feb 14; 11(6):975-83. PubMed ID: 19177216
    [Abstract] [Full Text] [Related]

  • 29. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
    Koch DM, Peslherbe GH.
    J Phys Chem B; 2008 Jan 17; 112(2):636-49. PubMed ID: 18183959
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  • 31. Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.
    Rosta E, Klähn M, Warshel A.
    J Phys Chem B; 2006 Feb 16; 110(6):2934-41. PubMed ID: 16471904
    [Abstract] [Full Text] [Related]

  • 32. Computation of the free energy due to electron density fluctuation of a solute in solution: a QM/MM method with perturbation approach combined with a theory of solutions.
    Suzuoka D, Takahashi H, Morita A.
    J Chem Phys; 2014 Apr 07; 140(13):134111. PubMed ID: 24712784
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  • 34. Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methods.
    Caldararu O, Olsson MA, Misini Ignjatović M, Wang M, Ryde U.
    J Comput Aided Mol Des; 2018 Oct 07; 32(10):1027-1046. PubMed ID: 30203229
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  • 36. Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations.
    Lev B, Roux B, Noskov SY.
    J Chem Theory Comput; 2013 Sep 10; 9(9):4165-75. PubMed ID: 26592407
    [Abstract] [Full Text] [Related]

  • 37. A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes.
    König G, Pickard FC, Huang J, Thiel W, MacKerell AD, Brooks BR, York DM.
    Molecules; 2018 Oct 19; 23(10):. PubMed ID: 30347691
    [Abstract] [Full Text] [Related]

  • 38. Accounting for polarization cost when using fixed charge force fields. II. Method and application for computing effect of polarization cost on free energy of hydration.
    Swope WC, Horn HW, Rice JE.
    J Phys Chem B; 2010 Jul 08; 114(26):8631-45. PubMed ID: 20540502
    [Abstract] [Full Text] [Related]

  • 39. Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping.
    Xiang Y, Warshel A.
    J Phys Chem B; 2008 Jan 24; 112(3):1007-15. PubMed ID: 18166038
    [Abstract] [Full Text] [Related]

  • 40. Estimates of ligand-binding affinities supported by quantum mechanical methods.
    Söderhjelm P, Kongsted J, Genheden S, Ryde U.
    Interdiscip Sci; 2010 Mar 24; 2(1):21-37. PubMed ID: 20640794
    [Abstract] [Full Text] [Related]

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