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Journal Abstract Search

704 related items for PubMed ID: 12214314

  • 21. Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions.
    Pan X, Yang J, Van R, Epifanovsky E, Ho J, Huang J, Pu J, Mei Y, Nam K, Shao Y.
    J Chem Theory Comput; 2021 Sep 14; 17(9):5745-5758. PubMed ID: 34468138
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  • 22. Electrostatically embedded generalized molecular fractionation with conjugate caps method for full quantum mechanical calculation of protein energy.
    Wang X, Liu J, Zhang JZ, He X.
    J Phys Chem A; 2013 Aug 15; 117(32):7149-61. PubMed ID: 23452268
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  • 23. Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase.
    Roca M, Martí S, Andrés J, Moliner V, Tuñón I, Bertrán J, Williams IH.
    J Am Chem Soc; 2003 Jun 25; 125(25):7726-37. PubMed ID: 12812514
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  • 30. Enzyme polarization of substrates of dihydrofolate reductase by different theoretical methods.
    Greatbanks SP, Gready JE, Limaye AC, Rendell AP.
    Proteins; 1999 Nov 01; 37(2):157-65. PubMed ID: 10584062
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  • 31. Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability.
    Kim B, Shao Y, Pu J.
    J Chem Theory Comput; 2021 Dec 14; 17(12):7682-7695. PubMed ID: 34723536
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  • 32. Validation of Linear Scaling Semiempirical LocalSCF Method.
    Anisimov VM, Bugaenko VL, Bobrikov VV.
    J Chem Theory Comput; 2006 Nov 14; 2(6):1685-92. PubMed ID: 26627039
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  • 33. Progress toward chemical accuracy in the computer simulation of condensed phase reactions.
    Bash PA, Ho LL, MacKerell AD, Levine D, Hallstrom P.
    Proc Natl Acad Sci U S A; 1996 Apr 16; 93(8):3698-703. PubMed ID: 11607654
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  • 34. Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase.
    Mata RA, Werner HJ, Thiel S, Thiel W.
    J Chem Phys; 2008 Jan 14; 128(2):025104. PubMed ID: 18205479
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  • 35. Efficient approach to include molecular polarizations using charge and atom dipole response kernels to calculate free energy gradients in the QM/MM scheme.
    Asada T, Ando K, Sakurai K, Koseki S, Nagaoka M.
    Phys Chem Chem Phys; 2015 Oct 28; 17(40):26955-68. PubMed ID: 26403576
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  • 38. Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations.
    Heimdal J, Ryde U.
    Phys Chem Chem Phys; 2012 Sep 28; 14(36):12592-604. PubMed ID: 22797613
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