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 *

205 related articles for article (PubMed ID: 28976772)

  • 1. Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method.
    Zhao D; Song R; Li W; Ma J; Dong H; Li S
    J Chem Theory Comput; 2017 Nov; 13(11):5231-5239. PubMed ID: 28976772
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Structures and Spectroscopic Properties of Large Molecules and Condensed-Phase Systems Predicted by Generalized Energy-Based Fragmentation Approach.
    Li W; Dong H; Ma J; Li S
    Acc Chem Res; 2021 Jan; 54(1):169-181. PubMed ID: 33350806
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Generalized energy-based fragmentation approach and its applications to macromolecules and molecular aggregates.
    Li S; Li W; Ma J
    Acc Chem Res; 2014 Sep; 47(9):2712-20. PubMed ID: 24873495
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method.
    Zhao D; Shen X; Cheng Z; Li W; Dong H; Li S
    J Chem Theory Comput; 2020 May; 16(5):2995-3005. PubMed ID: 32302485
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Combined fragment-based machine learning force field with classical force field and its application in the NMR calculations of macromolecules in solutions.
    Liao K; Dong S; Cheng Z; Li W; Li S
    Phys Chem Chem Phys; 2022 Aug; 24(31):18559-18567. PubMed ID: 35916054
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
    Manzoni V; Lyra ML; Coutinho K; Canuto S
    J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach.
    He X; Wang B; Merz KM
    J Phys Chem B; 2009 Jul; 113(30):10380-8. PubMed ID: 19575540
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches.
    Aidas K; Møgelhøj A; Kjaer H; Nielsen CB; Mikkelsen KV; Ruud K; Christiansen O; Kongsted J
    J Phys Chem A; 2007 May; 111(20):4199-210. PubMed ID: 17474726
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy-based fragmentation method.
    Li Y; Wang D; Fu F; Xia Q; Li W; Li S
    J Comput Chem; 2022 Apr; 43(10):704-716. PubMed ID: 35213748
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Solvent effects in the GIAO-DFT calculations of the 15N NMR chemical shifts of azoles and azines.
    Semenov VA; Samultsev DO; Krivdin LB
    Magn Reson Chem; 2014 Nov; 52(11):686-93. PubMed ID: 25102971
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates.
    Zhao D; Zhao Y; Xu E; Liu W; Ayers PW; Liu S; Chen D
    J Chem Theory Comput; 2024 Mar; 20(6):2655-2665. PubMed ID: 38441881
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions.
    Steinmann C; Bratholm LA; Olsen JM; Kongsted J
    J Chem Theory Comput; 2017 Feb; 13(2):525-536. PubMed ID: 27992211
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Accurate and Efficient Prediction of Post-Hartree-Fock Polarizabilities of Condensed-Phase Systems.
    Zhao D; Zhao Y; He X; Li Y; Ayers PW; Liu S
    J Chem Theory Comput; 2023 Sep; 19(18):6461-6470. PubMed ID: 37676647
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.
    Kongsted J; Nielsen CB; Mikkelsen KV; Christiansen O; Ruud K
    J Chem Phys; 2007 Jan; 126(3):034510. PubMed ID: 17249887
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Structures and properties of large supramolecular coordination complexes predicted with the generalized energy-based fragmentation method.
    Yuan D; Li Y; Li W; Li S
    Phys Chem Chem Phys; 2018 Nov; 20(45):28894-28902. PubMed ID: 30421758
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent.
    Ribeiro RF; Marenich AV; Cramer CJ; Truhlar DG
    J Chem Theory Comput; 2009 Sep; 5(9):2284-300. PubMed ID: 26616615
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Modeling solvent effects and convergence of
    Calcagno F; Maryasin B; Garavelli M; Avagliano D; Rivalta I
    J Comput Chem; 2024 Jul; 45(18):1562-1575. PubMed ID: 38514234
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Towards the versatile DFT and MP2 computational schemes for 31P NMR chemical shifts taking into account relativistic corrections.
    Fedorov SV; Rusakov YY; Krivdin LB
    Magn Reson Chem; 2014 Nov; 52(11):699-710. PubMed ID: 25155415
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Protein structure refinement using a quantum mechanics-based chemical shielding predictor.
    Bratholm LA; Jensen JH
    Chem Sci; 2017 Mar; 8(3):2061-2072. PubMed ID: 28451325
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.