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 *

125 related articles for article (PubMed ID: 17030308)

  • 1. Application of a universal solvation model to nucleic acid bases: comparison of semiempirical molecular orbital theory, ab initio Hartree-Fock theory, and density functional theory.
    Li J; Cramer CJ; Truhlar DG
    Biophys Chem; 1999 Apr; 78(1-2):147-55. PubMed ID: 17030308
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges.
    Marenich AV; Olson RM; Kelly CP; Cramer CJ; Truhlar DG
    J Chem Theory Comput; 2007 Nov; 3(6):2011-33. PubMed ID: 26636198
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.
    Lara A; Riquelme M; Vöhringer-Martinez E
    J Comput Chem; 2018 Aug; 39(22):1728-1737. PubMed ID: 29752734
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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; 113(18):6378-96. PubMed ID: 19366259
    [TBL] [Abstract][Full Text] [Related]  

  • 5. A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations.
    Gao J; Xia X
    Science; 1992 Oct; 258(5082):631-5. PubMed ID: 1411573
    [TBL] [Abstract][Full Text] [Related]  

  • 6. The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry.
    Ribeiro RF; Marenich AV; Cramer CJ; Truhlar DG
    Phys Chem Chem Phys; 2011 Jun; 13(23):10908-22. PubMed ID: 21566800
    [TBL] [Abstract][Full Text] [Related]  

  • 7. SM6:  A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters.
    Kelly CP; Cramer CJ; Truhlar DG
    J Chem Theory Comput; 2005 Nov; 1(6):1133-52. PubMed ID: 26631657
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell.
    Liu J; Kelly CP; Goren AC; Marenich AV; Cramer CJ; Truhlar DG; Zhan CG
    J Chem Theory Comput; 2010 Mar; 6(4):1109-1117. PubMed ID: 20419072
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Drug-Like Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and Aqueous Solution.
    White BR; Wagner CR; Truhlar DG; Amin EA
    J Chem Theory Comput; 2008 Oct; 4(10):1718-1732. PubMed ID: 23700392
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Nucleic Bases Alkylation with Acrylonitrile and Cyanoethylene Oxide: A Computational Study.
    Gladovic M; Spaninger E; Bren U
    Chem Res Toxicol; 2018 Feb; 31(2):97-104. PubMed ID: 29272121
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Hydrophobicities of the nucleic acid bases: distribution coefficients from water to cyclohexane.
    Shih P; Pedersen LG; Gibbs PR; Wolfenden R
    J Mol Biol; 1998 Jul; 280(3):421-30. PubMed ID: 9665846
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches.
    Isegawa M; Neese F; Pantazis DA
    J Chem Theory Comput; 2016 May; 12(5):2272-84. PubMed ID: 27065224
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Semiempirical PM5 molecular orbital study on chlorophylls and bacteriochlorophylls: comparison of semiempirical, ab initio, and density functional results.
    Linnanto J; Korppi-Tommola J
    J Comput Chem; 2004 Jan; 25(1):123-38. PubMed ID: 14635000
    [TBL] [Abstract][Full Text] [Related]  

  • 14. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-methyluracil (thymine).
    Singh JS
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 137():625-40. PubMed ID: 25244296
    [TBL] [Abstract][Full Text] [Related]  

  • 15. A universal approach to solvation modeling.
    Cramer CJ; Truhlar DG
    Acc Chem Res; 2008 Jun; 41(6):760-8. PubMed ID: 18512970
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Benchmark of different charges for prediction of the partitioning coefficient through the hydrophilic/lipophilic index.
    Fizer O; Fizer M; Sidey V; Studenyak Y; Mariychuk R
    J Mol Model; 2018 May; 24(6):141. PubMed ID: 29855716
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study.
    Gorb L; Podolyan Y; Dziekonski P; Sokalski WA; Leszczynski J
    J Am Chem Soc; 2004 Aug; 126(32):10119-29. PubMed ID: 15303888
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Thin-film properties of DNA and RNA bases: a combined experimental and theoretical study.
    Haug A; Schweizer S; Latteyer F; Casu MB; Peisert H; Ochsenfeld C; Chassé T
    Chemphyschem; 2008 Apr; 9(5):740-7. PubMed ID: 18383237
    [TBL] [Abstract][Full Text] [Related]  

  • 19. The small planarization barriers for the amino group in the nucleic acid bases.
    Wang S; Schaefer HF
    J Chem Phys; 2006 Jan; 124(4):044303. PubMed ID: 16460158
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Investigation of proton transport tautomerism in clusters of protonated nucleic acid bases (cytosine, uracil, thymine, and adenine) and ammonia by high-pressure mass spectrometry and ab initio calculations.
    Wu R; McMahon TB
    J Am Chem Soc; 2007 Jan; 129(3):569-80. PubMed ID: 17227020
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.