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 *

381 related articles for article (PubMed ID: 25945749)

  • 1. Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.
    Mei Y; Simmonett AC; Pickard FC; DiStasio RA; Brooks BR; Shao Y
    J Phys Chem A; 2015 Jun; 119(22):5865-82. PubMed ID: 25945749
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability.
    Otero N; Van Alsenoy C; Pouchan C; Karamanis P
    J Comput Chem; 2015 Sep; 36(24):1831-43. PubMed ID: 26193995
    [TBL] [Abstract][Full Text] [Related]  

  • 3. FOHI-D: an iterative Hirshfeld procedure including atomic dipoles.
    Geldof D; Krishtal A; Blockhuys F; Van Alsenoy C
    J Chem Phys; 2014 Apr; 140(14):144104. PubMed ID: 24735285
    [TBL] [Abstract][Full Text] [Related]  

  • 4. A simple model for calculating atomic charges in molecules.
    Voityuk AA; Stasyuk AJ; Vyboishchikov SF
    Phys Chem Chem Phys; 2018 Sep; 20(36):23328-23337. PubMed ID: 30175838
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases.
    Marenich AV; Jerome SV; Cramer CJ; Truhlar DG
    J Chem Theory Comput; 2012 Feb; 8(2):527-41. PubMed ID: 26596602
    [TBL] [Abstract][Full Text] [Related]  

  • 6. A Hirshfeld partitioning of polarizabilities of water clusters.
    Krishtal A; Senet P; Yang M; Van Alsenoy C
    J Chem Phys; 2006 Jul; 125(3):34312. PubMed ID: 16863355
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Evaluation of Representations and Response Models for Polarizable Force Fields.
    Li A; Voronin A; Fenley AT; Gilson MK
    J Phys Chem B; 2016 Aug; 120(33):8668-84. PubMed ID: 27248842
    [TBL] [Abstract][Full Text] [Related]  

  • 8. The significance of fluctuating charges for molecular polarizability and dispersion coefficients.
    Cheng Y; Verstraelen T
    J Chem Phys; 2023 Sep; 159(9):. PubMed ID: 37671959
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Some practical approaches to treating electrostatic polarization of proteins.
    Ji C; Mei Y
    Acc Chem Res; 2014 Sep; 47(9):2795-803. PubMed ID: 24883956
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Effect of hydrogen bonds on polarizability of a water molecule in (H2O)(N) (N = 6, 10, 20) isomers.
    Yang F; Wang X; Yang M; Krishtal A; van Alsenoy C; Delarue P; Senet P
    Phys Chem Chem Phys; 2010 Aug; 12(32):9239-48. PubMed ID: 20548997
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model.
    Woo Kim H; Rhee YM
    J Comput Chem; 2012 Jul; 33(20):1662-72. PubMed ID: 22565616
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Ambiguities in Decomposing Molecular Polarizability into Atomic Charge Flow and Induced Dipole Contributions.
    Mikkelsen JES; Jensen F
    J Phys Chem A; 2024 May; 128(20):4168-4175. PubMed ID: 38743593
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Atomic Polarizabilities for Interactive Dipole Induction Models.
    Litman JM; Liu C; Ren P
    J Chem Inf Model; 2022 Jan; 62(1):79-87. PubMed ID: 34962789
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Evaluating excited state atomic polarizabilities of chromophores.
    Heid E; Hunt PA; Schröder C
    Phys Chem Chem Phys; 2018 Mar; 20(13):8554-8563. PubMed ID: 29542743
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator.
    Anisimov VM; Lamoureux G; Vorobyov IV; Huang N; Roux B; MacKerell AD
    J Chem Theory Comput; 2005 Jan; 1(1):153-68. PubMed ID: 26641126
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Modeling Electronic Polarizability Changes in the Course of a Magnesium Ion Water Ligand Exchange Process.
    Kurnikov IV; Kurnikova M
    J Phys Chem B; 2015 Aug; 119(32):10275-86. PubMed ID: 26109375
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Pharmacophore Oriented MP2 Characterization of Charge Distribution for Anti-SARS-CoV-2 Inhibitor Nirmatrelvir.
    Liu Y; Ma R; Fan H; Johnson BR; Briggs JM
    J Mol Struct; 2023 Oct; 1290():135871. PubMed ID: 37313328
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Which charge definition for describing the crystal polarizing field and the χ((1)) and χ((2)) of organic crystals?
    Seidler T; Champagne B
    Phys Chem Chem Phys; 2015 Jul; 17(29):19546-56. PubMed ID: 26144533
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Predicting pK(a) values of substituted phenols from atomic charges: comparison of different quantum mechanical methods and charge distribution schemes.
    Svobodová Vareková R; Geidl S; Ionescu CM; Skrehota O; Kudera M; Sehnal D; Bouchal T; Abagyan R; Huber HJ; Koca J
    J Chem Inf Model; 2011 Aug; 51(8):1795-806. PubMed ID: 21761919
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator.
    Harder E; Anisimov VM; Vorobyov IV; Lopes PE; Noskov SY; MacKerell AD; Roux B
    J Chem Theory Comput; 2006 Nov; 2(6):1587-97. PubMed ID: 26627029
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 20.