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 *

92 related articles for article (PubMed ID: 36374554)

  • 1. Flexible Polarizable Water Model Parameterized via Gaussian Process Regression.
    Wang X; Tse YS
    J Chem Theory Comput; 2022 Dec; 18(12):7155-7165. PubMed ID: 36374554
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Six-site polarizable model of water based on the classical Drude oscillator.
    Yu W; Lopes PE; Roux B; MacKerell AD
    J Chem Phys; 2013 Jan; 138(3):034508. PubMed ID: 23343286
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Polarizability effects in molecular dynamics simulations of the graphene-water interface.
    Ho TA; Striolo A
    J Chem Phys; 2013 Feb; 138(5):054117. PubMed ID: 23406108
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Concentration dependence of the dielectric permittivity, structure, and dynamics of aqueous NaCl solutions: comparison between the Drude oscillator and electronic continuum models.
    Renou R; Ding M; Zhu H; Szymczyk A; Malfreyt P; Ghoufi A
    J Phys Chem B; 2014 Apr; 118(14):3931-40. PubMed ID: 24661006
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.
    Lemkul JA; Roux B; van der Spoel D; MacKerell AD
    J Comput Chem; 2015 Jul; 36(19):1473-9. PubMed ID: 25962472
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Extraction of Dielectric Permittivity from Atomistic Molecular Dynamics Simulations and Microwave Measurements.
    Saad-Falcon A; Zhang Z; Ryoo D; Dee J; Westafer RS; Gumbart JC
    J Phys Chem B; 2022 Oct; 126(40):8021-8029. PubMed ID: 36171073
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.
    Yu H; Whitfield TW; Harder E; Lamoureux G; Vorobyov I; Anisimov VM; Mackerell AD; Roux B
    J Chem Theory Comput; 2010; 6(3):774-786. PubMed ID: 20300554
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian.
    Rupakheti C; Lamoureux G; MacKerell AD; Roux B
    J Chem Phys; 2020 Sep; 153(11):114108. PubMed ID: 32962358
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Clusters of classical water models.
    Kiss PT; Baranyai A
    J Chem Phys; 2009 Nov; 131(20):204310. PubMed ID: 19947683
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice I(h).
    Gladich I; Roeselová M
    Phys Chem Chem Phys; 2012 Aug; 14(32):11371-85. PubMed ID: 22801804
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Differential Deformability of the DNA Minor Groove and Altered BI/BII Backbone Conformational Equilibrium by the Monovalent Ions Li(+), Na(+), K(+), and Rb(+) via Water-Mediated Hydrogen Bonding.
    Savelyev A; MacKerell AD
    J Chem Theory Comput; 2015 Sep; 11(9):4473-85. PubMed ID: 26575937
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Proper balance of solvent-solute and solute-solute interactions in the treatment of the diffusion of glucose using the Drude polarizable force field.
    Yang M; Aytenfisu AH; MacKerell AD
    Carbohydr Res; 2018 Mar; 457():41-50. PubMed ID: 29422120
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Influence of Polarization on Carbohydrate Hydration: A Comparative Study Using Additive and Polarizable Force Fields.
    Pandey P; Mallajosyula SS
    J Phys Chem B; 2016 Jul; 120(27):6621-33. PubMed ID: 27266974
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Comparison of select polarizable and non-polarizable water models in predicting solvation dynamics of water confined between MgO slabs.
    Kamath G; Deshmukh SA; Sankaranarayanan SK
    J Phys Condens Matter; 2013 Jul; 25(30):305003. PubMed ID: 23819970
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Efficient formulation of polarizable Gaussian multipole electrostatics for biomolecular simulations.
    Wei H; Qi R; Wang J; Cieplak P; Duan Y; Luo R
    J Chem Phys; 2020 Sep; 153(11):114116. PubMed ID: 32962395
    [TBL] [Abstract][Full Text] [Related]  

  • 16. High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD.
    Jiang W; Hardy DJ; Phillips JC; Mackerell AD; Schulten K; Roux B
    J Phys Chem Lett; 2011; 2(2):87-92. PubMed ID: 21572567
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Absolute hydration free energy scale for alkali and halide ions established from simulations with a polarizable force field.
    Lamoureux G; Roux B
    J Phys Chem B; 2006 Feb; 110(7):3308-22. PubMed ID: 16494345
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Attraction of iodide ions by the free water surface, revealed by simulations with a polarizable force field based on Drude oscillators.
    Archontis G; Leontidis E; Andreou G
    J Phys Chem B; 2005 Sep; 109(38):17957-66. PubMed ID: 16853305
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Dynamics and energetics of hydrophobically confined water.
    Bauer BA; Ou S; Patel S; Siva K
    Phys Rev E Stat Nonlin Soft Matter Phys; 2012 May; 85(5 Pt 1):051506. PubMed ID: 23004766
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Halothane solvation in water and organic solvents from molecular simulations with new polarizable potential function.
    Subbotina JO; Johannes J; Lev B; Noskov SY
    J Phys Chem B; 2010 May; 114(19):6401-8. PubMed ID: 20411978
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 5.