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Journal Abstract Search

388 related items for PubMed ID: 29615707

  • 1. A quantum mechanical computational method for modeling electrostatic and solvation effects of protein.
    Wang X, Li Y, Gao Y, Yang Z, Lu C, Zhu T.
    Sci Rep; 2018 Apr 03; 8(1):5475. PubMed ID: 29615707
    [Abstract] [Full Text] [Related]

  • 2. 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]

  • 3. An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins.
    Jia X, Wang X, Liu J, Zhang JZ, Mei Y, He X.
    J Chem Phys; 2013 Dec 07; 139(21):214104. PubMed ID: 24320361
    [Abstract] [Full Text] [Related]

  • 4. 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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  • 5. 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
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  • 6. Fragment-based quantum mechanical calculation of protein-protein binding affinities.
    Wang Y, Liu J, Li J, He X.
    J Comput Chem; 2018 Aug 05; 39(21):1617-1628. PubMed ID: 29707784
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  • 7. Full QM Calculation of RNA Energy Using Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method.
    Jin X, Zhang JZ, He X.
    J Phys Chem A; 2017 Mar 30; 121(12):2503-2514. PubMed ID: 28264557
    [Abstract] [Full Text] [Related]

  • 8. 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]

  • 9. Quantum Fragment Based ab Initio Molecular Dynamics for Proteins.
    Liu J, Zhu T, Wang X, He X, Zhang JZ.
    J Chem Theory Comput; 2015 Dec 08; 11(12):5897-905. PubMed ID: 26642993
    [Abstract] [Full Text] [Related]

  • 10. Fragment-based quantum mechanical approach to biomolecules, molecular clusters, molecular crystals and liquids.
    Liu J, He X.
    Phys Chem Chem Phys; 2020 Jun 14; 22(22):12341-12367. PubMed ID: 32459230
    [Abstract] [Full Text] [Related]

  • 11. Estimates of ligand-binding affinities supported by quantum mechanical methods.
    Söderhjelm P, Kongsted J, Genheden S, Ryde U.
    Interdiscip Sci; 2010 Mar 14; 2(1):21-37. PubMed ID: 20640794
    [Abstract] [Full Text] [Related]

  • 12. Combining the Fragmentation Approach and Neural Network Potential Energy Surfaces of Fragments for Accurate Calculation of Protein Energy.
    Wang Z, Han Y, Li J, He X.
    J Phys Chem B; 2020 Apr 16; 124(15):3027-3035. PubMed ID: 32208716
    [Abstract] [Full Text] [Related]

  • 13. 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]

  • 14. Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules.
    Fox SJ, Pittock C, Fox T, Tautermann CS, Malcolm N, Skylaris CK.
    J Chem Phys; 2011 Dec 14; 135(22):224107. PubMed ID: 22168680
    [Abstract] [Full Text] [Related]

  • 15. Communication: Quantum polarized fluctuating charge model: a practical method to include ligand polarizability in biomolecular simulations.
    Kimura SR, Rajamani R, Langley DR.
    J Chem Phys; 2011 Dec 21; 135(23):231101. PubMed ID: 22191857
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  • 16. Effect of protein environment within cytochrome P450cam evaluated using a polarizable-embedding QM/MM method.
    Thellamurege NM, Hirao H.
    J Phys Chem B; 2014 Feb 27; 118(8):2084-92. PubMed ID: 24484442
    [Abstract] [Full Text] [Related]

  • 17. Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase.
    Wang X, Zhang JZ, He X.
    J Chem Phys; 2015 Nov 14; 143(18):184111. PubMed ID: 26567650
    [Abstract] [Full Text] [Related]

  • 18. A new quantum method for electrostatic solvation energy of protein.
    Mei Y, Ji C, Zhang JZ.
    J Chem Phys; 2006 Sep 07; 125(9):094906. PubMed ID: 16965118
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  • 19. The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy.
    He X, Zhang JZ.
    J Chem Phys; 2006 May 14; 124(18):184703. PubMed ID: 16709127
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  • 20. The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein.
    Nåbo LJ, Olsen JMH, Martínez TJ, Kongsted J.
    J Chem Theory Comput; 2017 Dec 12; 13(12):6230-6236. PubMed ID: 29099597
    [Abstract] [Full Text] [Related]

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