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Journal Abstract Search

270 related items for PubMed ID: 15918692

  • 1. 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]

  • 2. 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]

  • 3. 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]

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  • 5. 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]

  • 6. 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]

  • 7. 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]

  • 8. 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]

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  • 10. 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]

  • 11. Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approach.
    Babu K, Gadre SR.
    J Comput Chem; 2003 Mar 08; 24(4):484-95. PubMed ID: 12594791
    [Abstract] [Full Text] [Related]

  • 12. Calculation of the entropy and free energy of peptides by molecular dynamics simulations using the hypothetical scanning molecular dynamics method.
    Cheluvaraja S, Meirovitch H.
    J Chem Phys; 2006 Jul 14; 125(2):24905. PubMed ID: 16848609
    [Abstract] [Full Text] [Related]

  • 13. An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis.
    Liang W, Zhao Y, Head-Gordon M.
    J Chem Phys; 2005 Nov 15; 123(19):194106. PubMed ID: 16321075
    [Abstract] [Full Text] [Related]

  • 14. Study of nonplanarity of peptide bond using theoretical calculations.
    Selvarengan P, Kolandaivel P.
    Bioorg Chem; 2005 Aug 15; 33(4):253-63. PubMed ID: 16023485
    [Abstract] [Full Text] [Related]

  • 15. Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme.
    Benoit DM.
    J Chem Phys; 2004 Jan 08; 120(2):562-73. PubMed ID: 15267890
    [Abstract] [Full Text] [Related]

  • 16. Extrapolating to the one-electron basis-set limit in electronic structure calculations.
    Varandas AJ.
    J Chem Phys; 2007 Jun 28; 126(24):244105. PubMed ID: 17614535
    [Abstract] [Full Text] [Related]

  • 17. Calculating absorption shifts for retinal proteins: computational challenges.
    Wanko M, Hoffmann M, Strodel P, Koslowski A, Thiel W, Neese F, Frauenheim T, Elstner M.
    J Phys Chem B; 2005 Mar 03; 109(8):3606-15. PubMed ID: 16851399
    [Abstract] [Full Text] [Related]

  • 18. The trust-region self-consistent field method in Kohn-Sham density-functional theory.
    Thøgersen L, Olsen J, Köhn A, Jørgensen P, Sałek P, Helgaker T.
    J Chem Phys; 2005 Aug 15; 123(7):074103. PubMed ID: 16229555
    [Abstract] [Full Text] [Related]

  • 19. Quantum study of HIV-1 protease-bridge water interaction.
    Duan LL, Tong Y, Mei Y, Zhang QG, Zhang JZ.
    J Chem Phys; 2007 Oct 14; 127(14):145101. PubMed ID: 17935445
    [Abstract] [Full Text] [Related]

  • 20. Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method.
    Izvekov S, Voth GA.
    J Phys Chem B; 2005 Apr 14; 109(14):6573-86. PubMed ID: 16851738
    [Abstract] [Full Text] [Related]

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