BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

175 related articles for article (PubMed ID: 25104919)

  • 1. Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel.
    Liang R; Swanson JM; Voth GA
    J Chem Theory Comput; 2014 Jan; 10(1):451-462. PubMed ID: 25104919
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. 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]  

  • 4. Bulk and Surface Properties of Rutile TiO2 from Self-Consistent-Charge Density Functional Tight Binding.
    Fox H; Newman KE; Schneider WF; Corcelli SA
    J Chem Theory Comput; 2010 Feb; 6(2):499-507. PubMed ID: 26617305
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. Looking at self-consistent-charge density functional tight binding from a semiempirical perspective.
    Otte N; Scholten M; Thiel W
    J Phys Chem A; 2007 Jul; 111(26):5751-5. PubMed ID: 17385847
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Performance of the SCC-DFTB Model for Description of Five-Membered Ring Carbohydrate Conformations: Comparison to Force Fields, High-Level Electronic Structure Methods, and Experiment.
    Islam SM; Roy PN
    J Chem Theory Comput; 2012 Jul; 8(7):2412-23. PubMed ID: 26588973
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Evaluation of Density Functionals, SCC-DFTB, Neglect of Diatomic Differential Overlap (NDDO) Models and Molecular Mechanics Methods for Prolyl-Leucyl-Glycinamide (PLG) and Structural Derivatives.
    Wood RL; Young-Dixon BJ; Roy A; Gay BC; Johnson RL; Amin EA
    Theochem; 2010 Mar; 944(1-3):76-82. PubMed ID: 20401321
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt-Ru Alloys.
    Shi H; Koskinen P; Ramasubramaniam A
    J Phys Chem A; 2017 Mar; 121(12):2497-2502. PubMed ID: 28267337
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Modelling realistic TiO
    Selli D; Fazio G; Di Valentin C
    J Chem Phys; 2017 Oct; 147(16):164701. PubMed ID: 29096504
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Structural Characterization of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding Approach.
    Korchagina KA; Simon A; Rapacioli M; Spiegelman F; Cuny J
    J Phys Chem A; 2016 Nov; 120(45):9089-9100. PubMed ID: 27809528
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions.
    Choi TH; Liang R; Maupin CM; Voth GA
    J Phys Chem B; 2013 May; 117(17):5165-79. PubMed ID: 23566052
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package.
    de M Seabra G; Walker RC; Elstner M; Case DA; Roitberg AE
    J Phys Chem A; 2007 Jul; 111(26):5655-64. PubMed ID: 17521173
    [TBL] [Abstract][Full Text] [Related]  

  • 15. SCC-DFTB Parametrization for Boron and Boranes.
    Grundkötter-Stock B; Bezugly V; Kunstmann J; Cuniberti G; Frauenheim T; Niehaus TA
    J Chem Theory Comput; 2012 Mar; 8(3):1153-63. PubMed ID: 26593373
    [TBL] [Abstract][Full Text] [Related]  

  • 16. SCC-DFTB parameters for simulating hybrid gold-thiolates compounds.
    Fihey A; Hettich C; Touzeau J; Maurel F; Perrier A; Köhler C; Aradi B; Frauenheim T
    J Comput Chem; 2015 Oct; 36(27):2075-87. PubMed ID: 26280464
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. Importance of van der Waals Interactions in QM/MM Simulations.
    Riccardi D; Li G; Cui Q
    J Phys Chem B; 2004 May; 108(20):6467-78. PubMed ID: 18950136
    [TBL] [Abstract][Full Text] [Related]  

  • 19. A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM method.
    König PH; Hoffmann M; Frauenheim T; Cui Q
    J Phys Chem B; 2005 May; 109(18):9082-95. PubMed ID: 16852081
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Self-interaction and strong correlation in DFTB.
    Hourahine B; Sanna S; Aradi B; Köhler C; Niehaus T; Frauenheim T
    J Phys Chem A; 2007 Jul; 111(26):5671-7. PubMed ID: 17552499
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.