BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

182 related articles for article (PubMed ID: 17914769)

  • 1. Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction.
    Yang Y; Yu H; York D; Cui Q; Elstner M
    J Phys Chem A; 2007 Oct; 111(42):10861-73. PubMed ID: 17914769
    [TBL] [Abstract][Full Text] [Related]  

  • 2. DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).
    Gaus M; Cui Q; Elstner M
    J Chem Theory Comput; 2012 Apr; 7(4):931-948. PubMed ID: 23204947
    [TBL] [Abstract][Full Text] [Related]  

  • 3. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.
    Maupin CM; Aradi B; Voth GA
    J Phys Chem B; 2010 May; 114(20):6922-31. PubMed ID: 20426461
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Density functional tight binding.
    Elstner M; Seifert G
    Philos Trans A Math Phys Eng Sci; 2014 Mar; 372(2011):20120483. PubMed ID: 24516180
    [TBL] [Abstract][Full Text] [Related]  

  • 5. The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.
    Xie L; Liu H
    J Comput Chem; 2002 Nov; 23(15):1404-15. PubMed ID: 12370943
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water.
    Goyal P; Elstner M; Cui Q
    J Phys Chem B; 2011 May; 115(20):6790-805. PubMed ID: 21526802
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Description of non-covalent interactions in SCC-DFTB methods.
    Miriyala VM; Řezáč J
    J Comput Chem; 2017 Apr; 38(10):688-697. PubMed ID: 28093777
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Coarse-grained time-dependent density functional simulation of charge transfer in complex systems: application to hole transfer in DNA.
    Kubar T; Elstner M
    J Phys Chem B; 2010 Sep; 114(34):11221-40. PubMed ID: 20687528
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra.
    Witek HA; Morokuma K; Stradomska A
    J Chem Phys; 2004 Sep; 121(11):5171-8. PubMed ID: 15352809
    [TBL] [Abstract][Full Text] [Related]  

  • 10. A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules.
    Xu Y; Zhang S; Lindahl E; Friedman R; Wu W; Su P
    J Chem Phys; 2022 Jul; 157(3):034104. PubMed ID: 35868936
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization.
    Yang Y; Yu H; York D; Elstner M; Cui Q
    J Chem Theory Comput; 2008; 4(12):2067-2084. PubMed ID: 19352441
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2,6-dichlorobenzonitrile.
    Agarwal P; Bee S; Gupta A; Tandon P; Rastogi VK; Mishra S; Rawat P
    Spectrochim Acta A Mol Biomol Spectrosc; 2014; 121():464-82. PubMed ID: 24287056
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Assessing Force Field Potential Energy Function Accuracy via a Multipolar Description of Atomic Electrostatic Interactions in RNA.
    Yuan Y; Zhang Z; Mills MJL; Hu R; Zhang R
    J Chem Inf Model; 2018 Nov; 58(11):2239-2254. PubMed ID: 30362754
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Parametrization and Benchmark of DFTB3 for Organic Molecules.
    Gaus M; Goez A; Elstner M
    J Chem Theory Comput; 2013 Jan; 9(1):338-54. PubMed ID: 26589037
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Accurate hydrogen bond energies within the density functional tight binding method.
    Domínguez A; Niehaus TA; Frauenheim T
    J Phys Chem A; 2015 Apr; 119(14):3535-44. PubMed ID: 25763597
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study.
    Brovarets' OO; Yurenko YP; Hovorun DM
    J Biomol Struct Dyn; 2014; 32(6):993-1022. PubMed ID: 23730732
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Analytical excited state forces for the time-dependent density-functional tight-binding method.
    Heringer D; Niehaus TA; Wanko M; Frauenheim T
    J Comput Chem; 2007 Dec; 28(16):2589-601. PubMed ID: 17568436
    [TBL] [Abstract][Full Text] [Related]  

  • 18. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
    Arnautova YA; Jagielska A; Scheraga HA
    J Phys Chem B; 2006 Mar; 110(10):5025-44. PubMed ID: 16526746
    [TBL] [Abstract][Full Text] [Related]  

  • 19. A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions.
    Hou G; Zhu X; Elstner M; Cui Q
    J Chem Theory Comput; 2012 Nov; 8(11):4293-4304. PubMed ID: 23275762
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Understanding the interaction of DNA-RNA nucleobases with different ZnO nanomaterials.
    Saha S; Sarkar P
    Phys Chem Chem Phys; 2014 Aug; 16(29):15355-66. PubMed ID: 24942064
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.