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158 related items for PubMed ID: 30620584

  • 1. A Fragment Quantum Mechanical Method for Metalloproteins.
    Xu M, He X, Zhu T, Zhang JZH.
    J Chem Theory Comput; 2019 Feb 12; 15(2):1430-1439. PubMed ID: 30620584
    [Abstract] [Full Text] [Related]

  • 2. 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
    [Abstract] [Full Text] [Related]

  • 3. 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]

  • 4. 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
    [Abstract] [Full Text] [Related]

  • 5. 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]

  • 6. 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]

  • 7. 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]

  • 8. 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
    [Abstract] [Full Text] [Related]

  • 9. 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
    [Abstract] [Full Text] [Related]

  • 10. A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein.
    Xu M, Zhu T, Zhang JZH.
    Front Chem; 2018 Aug 05; 6():189. PubMed ID: 29900167
    [Abstract] [Full Text] [Related]

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  • 12. Structure and dynamics of a dizinc metalloprotein: effect of charge transfer and polarization.
    Li YL, Mei Y, Zhang DW, Xie DQ, Zhang JZ.
    J Phys Chem B; 2011 Aug 25; 115(33):10154-62. PubMed ID: 21766867
    [Abstract] [Full Text] [Related]

  • 13. 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]

  • 14. 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]

  • 15. Fully quantum mechanical energy optimization for protein-ligand structure.
    Xiang Y, Zhang DW, Zhang JZ.
    J Comput Chem; 2004 Sep 14; 25(12):1431-7. PubMed ID: 15224387
    [Abstract] [Full Text] [Related]

  • 16. 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
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