These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

590 related articles for article (PubMed ID: 18950136)

  • 1. 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]  

  • 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. QM/MM calculation of solvent effects on absorption spectra of guanine.
    Parac M; Doerr M; Marian CM; Thiel W
    J Comput Chem; 2010 Jan; 31(1):90-106. PubMed ID: 19412906
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. pKa calculations in solution and proteins with QM/MM free energy perturbation simulations: a quantitative test of QM/MM protocols.
    Riccardi D; Schaefer P; Cui Q
    J Phys Chem B; 2005 Sep; 109(37):17715-33. PubMed ID: 16853267
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters.
    Rapacioli M; Spiegelman F; Talbi D; Mineva T; Goursot A; Heine T; Seifert G
    J Chem Phys; 2009 Jun; 130(24):244304. PubMed ID: 19566150
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Lennard-Jones Parameters for B3LYP/CHARMM27 QM/MM Modeling of Nucleic Acid Bases.
    Pentikäinen U; Shaw KE; Senthilkumar K; Woods CJ; Mulholland AJ
    J Chem Theory Comput; 2009 Feb; 5(2):396-410. PubMed ID: 26610113
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface.
    Mura M; Gulans A; Thonhauser T; Kantorovich L
    Phys Chem Chem Phys; 2010 May; 12(18):4759-67. PubMed ID: 20428556
    [TBL] [Abstract][Full Text] [Related]  

  • 10. QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians.
    Geerke DP; Thiel S; Thiel W; van Gunsteren WF
    Phys Chem Chem Phys; 2008 Jan; 10(2):297-302. PubMed ID: 18213415
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water.
    Reif MM; Hünenberger PH
    J Chem Phys; 2011 Apr; 134(14):144104. PubMed ID: 21495739
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models.
    Provorse MR; Peev T; Xiong C; Isborn CM
    J Phys Chem B; 2016 Dec; 120(47):12148-12159. PubMed ID: 27797196
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions.
    Shimojo F; Wu Z; Nakano A; Kalia RK; Vashishta P
    J Chem Phys; 2010 Mar; 132(9):094106. PubMed ID: 20210388
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations.
    Kaukonen M; Gulans A; Havu P; Kauppinen E
    J Comput Chem; 2012 Mar; 33(6):652-8. PubMed ID: 22228486
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Atoms-in-molecules study of the genetically encoded amino acids. III. Bond and atomic properties and their correlations with experiment including mutation-induced changes in protein stability and genetic coding.
    Matta CF; Bader RF
    Proteins; 2003 Aug; 52(3):360-99. PubMed ID: 12866050
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set.
    Vydrov OA; Wu Q; Van Voorhis T
    J Chem Phys; 2008 Jul; 129(1):014106. PubMed ID: 18624469
    [TBL] [Abstract][Full Text] [Related]  

  • 18. CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
    Patel S; Mackerell AD; Brooks CL
    J Comput Chem; 2004 Sep; 25(12):1504-14. PubMed ID: 15224394
    [TBL] [Abstract][Full Text] [Related]  

  • 19. A set of van der Waals and coulombic radii of protein atoms for molecular and solvent-accessible surface calculation, packing evaluation, and docking.
    Li AJ; Nussinov R
    Proteins; 1998 Jul; 32(1):111-27. PubMed ID: 9672047
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS(2).
    Moses PG; Mortensen JJ; Lundqvist BI; Norskov JK
    J Chem Phys; 2009 Mar; 130(10):104709. PubMed ID: 19292551
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 30.