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433 related items for PubMed ID: 16965118

  • 1. 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]

  • 2. 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]

  • 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. Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules.
    Chen XH, Zhang DW, Zhang JZ.
    J Chem Phys; 2004 Jan 08; 120(2):839-44. PubMed ID: 15267920
    [Abstract] [Full Text] [Related]

  • 5. 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]

  • 6. 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]

  • 7. Intra-protein hydrogen bonding is dynamically stabilized by electronic polarization.
    Duan LL, Mei Y, Zhang QG, Zhang JZ.
    J Chem Phys; 2009 Mar 21; 130(11):115102. PubMed ID: 19317568
    [Abstract] [Full Text] [Related]

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

  • 9. An efficient approach for ab initio energy calculation of biopolymers.
    Chen X, Zhang Y, Zhang JZ.
    J Chem Phys; 2005 May 08; 122(18):184105. PubMed ID: 15918692
    [Abstract] [Full Text] [Related]

  • 10. Molecular fractionation with conjugated caps density matrix with pairwise interaction correction for protein energy calculation.
    Chen XH, Zhang JZ.
    J Chem Phys; 2006 Jul 28; 125(4):44903. PubMed ID: 16942188
    [Abstract] [Full Text] [Related]

  • 11. Quantum mechanical map for protein-ligand binding with application to beta-trypsin/benzamidine complex.
    Zhang DW, Xiang Y, Gao AM, Zhang JZ.
    J Chem Phys; 2004 Jan 15; 120(3):1145-8. PubMed ID: 15268233
    [Abstract] [Full Text] [Related]

  • 12. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
    Marenich AV, Cramer CJ, Truhlar DG.
    J Phys Chem B; 2009 May 07; 113(18):6378-96. PubMed ID: 19366259
    [Abstract] [Full Text] [Related]

  • 13. 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
    [Abstract] [Full Text] [Related]

  • 14. Solvation of N3- at the water surface: the polarizable continuum model approach.
    Bondesson L, Frediani L, Agren H, Mennucci B.
    J Phys Chem B; 2006 Jun 15; 110(23):11361-8. PubMed ID: 16771407
    [Abstract] [Full Text] [Related]

  • 15. On removal of charge singularity in Poisson-Boltzmann equation.
    Cai Q, Wang J, Zhao HK, Luo R.
    J Chem Phys; 2009 Apr 14; 130(14):145101. PubMed ID: 19368474
    [Abstract] [Full Text] [Related]

  • 16. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H, Lu Z, Parks JM, Burger SK, Yang W.
    J Chem Phys; 2008 Jan 21; 128(3):034105. PubMed ID: 18205486
    [Abstract] [Full Text] [Related]

  • 17. Density embedded VB/MM: a hybrid ab initio VB/MM with electrostatic embedding.
    Sharir-Ivry A, Crown HA, Wu W, Shurki A.
    J Phys Chem A; 2008 Mar 20; 112(11):2489-96. PubMed ID: 18293950
    [Abstract] [Full Text] [Related]

  • 18. Generalized born model with a simple smoothing function.
    Im W, Lee MS, Brooks CL.
    J Comput Chem; 2003 Nov 15; 24(14):1691-702. PubMed ID: 12964188
    [Abstract] [Full Text] [Related]

  • 19. Calculation of solvation free energy from quantum mechanical charge density and continuum dielectric theory.
    Wang M, Wong CF.
    J Phys Chem A; 2006 Apr 13; 110(14):4873-9. PubMed ID: 16599457
    [Abstract] [Full Text] [Related]

  • 20. 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
    [Abstract] [Full Text] [Related]

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