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 *

170 related articles for article (PubMed ID: 30060503)

  • 1. Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method.
    Watanabe HC
    Molecules; 2018 Jul; 23(8):. PubMed ID: 30060503
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.
    Watanabe HC; Kubillus M; Kubař T; Stach R; Mizaikoff B; Ishikita H
    Phys Chem Chem Phys; 2017 Jul; 19(27):17985-17997. PubMed ID: 28664950
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Quantitative Analysis of QM/MM Boundary Artifacts and Correction in Adaptive QM/MM Simulations.
    Watanabe HC; Cui Q
    J Chem Theory Comput; 2019 Jul; 15(7):3917-3928. PubMed ID: 31095912
    [TBL] [Abstract][Full Text] [Related]  

  • 4. An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.
    Watanabe HC; Banno M; Sakurai M
    Phys Chem Chem Phys; 2016 Mar; 18(10):7318-33. PubMed ID: 26898993
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Adaptive Partitioning QM/MM Dynamics Simulations for Substrate Uptake, Product Release, and Solvent Exchange.
    Duster A; Garza C; Lin H
    Methods Enzymol; 2016; 577():341-57. PubMed ID: 27498644
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Recent advances toward a general purpose linear-scaling quantum force field.
    Giese TJ; Huang M; Chen H; York DM
    Acc Chem Res; 2014 Sep; 47(9):2812-20. PubMed ID: 24937206
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes.
    Duster AW; Wang CH; Lin H
    Molecules; 2018 Aug; 23(9):. PubMed ID: 30154373
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Fragment quantum mechanical calculation of proteins and its applications.
    He X; Zhu T; Wang X; Liu J; Zhang JZ
    Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.
    Ibrahim MA
    J Chem Inf Model; 2011 Oct; 51(10):2549-59. PubMed ID: 21942911
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level.
    Wang M; Li P; Jia X; Liu W; Shao Y; Hu W; Zheng J; Brooks BR; Mei Y
    J Chem Inf Model; 2017 Oct; 57(10):2476-2489. PubMed ID: 28933850
    [TBL] [Abstract][Full Text] [Related]  

  • 11. The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase.
    Vandaele E; Mališ M; Luber S
    J Chem Phys; 2022 Apr; 156(13):130901. PubMed ID: 35395890
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models.
    Zhang P; Shen L; Yang W
    J Phys Chem B; 2019 Jan; 123(4):901-908. PubMed ID: 30557020
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Introduction to QM/MM simulations.
    Groenhof G
    Methods Mol Biol; 2013; 924():43-66. PubMed ID: 23034745
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters.
    Ho J; Shao Y; Kato J
    Molecules; 2018 Sep; 23(10):. PubMed ID: 30261616
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems.
    Park K; Götz AW; Walker RC; Paesani F
    J Chem Theory Comput; 2012 Aug; 8(8):2868-77. PubMed ID: 26592126
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Solvatochromic shifts of uracil and cytosine using a combined multireference configuration interaction/molecular dynamics approach and the fragment molecular orbital method.
    Kistler KA; Matsika S
    J Phys Chem A; 2009 Nov; 113(45):12396-403. PubMed ID: 19505083
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method.
    Watanabe HC; Kubař T; Elstner M
    J Chem Theory Comput; 2014 Oct; 10(10):4242-52. PubMed ID: 26588122
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical-Molecular Mechanical Simulations of Proton Transfer in DNA.
    Das S; Nam K; Major DT
    J Chem Theory Comput; 2018 Mar; 14(3):1695-1705. PubMed ID: 29446946
    [TBL] [Abstract][Full Text] [Related]  

  • 19. An improvement in quantum mechanical description of solute-solvent interactions in condensed systems via the number-adaptive multiscale quantum mechanical/molecular mechanical-molecular dynamics method: application to zwitterionic glycine in aqueous solution.
    Takenaka N; Kitamura Y; Koyano Y; Nagaoka M
    J Chem Phys; 2012 Jul; 137(2):024501. PubMed ID: 22803541
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Simulation: A Tool for Structure-Based Drug Design and Discovery.
    Kulkarni PU; Shah H; Vyas VK
    Mini Rev Med Chem; 2022; 22(8):1096-1107. PubMed ID: 34620049
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.