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 *

233 related articles for article (PubMed ID: 26617295)

  • 1. Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm.
    Wang B; Truhlar DG
    J Chem Theory Comput; 2010 Feb; 6(2):359-69. PubMed ID: 26617295
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model.
    Wang B; Truhlar DG
    J Chem Theory Comput; 2013 Feb; 9(2):1036-42. PubMed ID: 26588746
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Geometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculations.
    Wang B; Truhlar DG
    Phys Chem Chem Phys; 2011 Jun; 13(22):10556-64. PubMed ID: 21403957
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations.
    Lin H; Truhlar DG
    J Phys Chem A; 2005 May; 109(17):3991-4004. PubMed ID: 16833721
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations.
    Zhang Y; Lin H; Truhlar DG
    J Chem Theory Comput; 2007 Jul; 3(4):1378-98. PubMed ID: 26633210
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms.
    Wu XP; Gagliardi L; Truhlar DG
    Molecules; 2018 May; 23(6):. PubMed ID: 29848948
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.
    Wang B; Yang KR; Xu X; Isegawa M; Leverentz HR; Truhlar DG
    Acc Chem Res; 2014 Sep; 47(9):2731-8. PubMed ID: 24841937
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems.
    Wu XP; Gagliardi L; Truhlar DG
    J Chem Theory Comput; 2019 Jul; 15(7):4208-4217. PubMed ID: 31145606
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Screened Electrostatic Interactions in Molecular Mechanics.
    Wang B; Truhlar DG
    J Chem Theory Comput; 2014 Oct; 10(10):4480-7. PubMed ID: 26588144
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides.
    Isegawa M; Wang B; Truhlar DG
    J Chem Theory Comput; 2013 Mar; 9(3):1381-93. PubMed ID: 26587600
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Adaptive-Partitioning Redistributed Charge and Dipole Schemes for QM/MM Dynamics Simulations: On-the-fly Relocation of Boundaries that Pass through Covalent Bonds.
    Pezeshki S; Lin H
    J Chem Theory Comput; 2011 Nov; 7(11):3625-34. PubMed ID: 26598259
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Simple Link Atom Saccharide Hybrid (SLASH) Treatment for Glycosidic Bonds at the QM/MM Boundary.
    Crous W; Field MJ; Naidoo KJ
    J Chem Theory Comput; 2014 Apr; 10(4):1727-38. PubMed ID: 26580381
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential.
    Wang B; Truhlar DG
    J Chem Theory Comput; 2012 Jun; 8(6):1989-98. PubMed ID: 26593833
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.
    Monari A; Rivail JL; Assfeld X
    Acc Chem Res; 2013 Feb; 46(2):596-603. PubMed ID: 23249409
    [TBL] [Abstract][Full Text] [Related]  

  • 16. On the Convergence of QM/MM Energies.
    Hu L; Söderhjelm P; Ryde U
    J Chem Theory Comput; 2011 Mar; 7(3):761-77. PubMed ID: 26596307
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Flexible-Boundary Quantum-Mechanical/Molecular-Mechanical Calculations:  Partial Charge Transfer between the Quantum-Mechanical and Molecular-Mechanical Subsystems.
    Zhang Y; Lin H
    J Chem Theory Comput; 2008 Mar; 4(3):414-25. PubMed ID: 26620782
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations.
    Yamada K; Koyano Y; Okamoto T; Asada T; Koga N; Nagaoka M
    J Comput Chem; 2011 Nov; 32(14):3092-104. PubMed ID: 21815177
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Including Charge Penetration Effects in Molecular Modeling.
    Wang B; Truhlar DG
    J Chem Theory Comput; 2010 Nov; 6(11):3330-42. PubMed ID: 26617087
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Challenges in Protein QM/MM Simulations with Intra-Backbone Link Atoms.
    Zlobin A; Belyaeva J; Golovin A
    J Chem Inf Model; 2023 Jan; 63(2):546-560. PubMed ID: 36633836
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 12.