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176 related items for PubMed ID: 28300179

  • 1. Quantum mechanical calculation of nanomaterial-ligand interaction energies by molecular fractionation with conjugated caps method.
    Zhang D.
    Sci Rep; 2017 Mar 16; 7():44645. PubMed ID: 28300179
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  • 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
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  • 3. 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
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  • 4. 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
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  • 7. 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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  • 10. Theoretical method for full ab initio calculation of DNA/RNA-ligand interaction energy.
    Chen XH, Zhang JZ.
    J Chem Phys; 2004 Jun 22; 120(24):11386-91. PubMed ID: 15268172
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  • 12. 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
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  • 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
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  • 14. 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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