BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

597 related articles for article (PubMed ID: 24873495)

  • 1. 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]  

  • 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. 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]  

  • 4. An efficient implementation of the generalized energy-based fragmentation approach for general large molecules.
    Hua S; Hua W; Li S
    J Phys Chem A; 2010 Aug; 114(31):8126-34. PubMed ID: 20684586
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Linear scaling explicitly correlated MP2-F12 and ONIOM methods for the long-range interactions of the nanoscale clusters in methanol aqueous solutions.
    Li W
    J Chem Phys; 2013 Jan; 138(1):014106. PubMed ID: 23298027
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules.
    Li W; Li S; Jiang Y
    J Phys Chem A; 2007 Mar; 111(11):2193-9. PubMed ID: 17388268
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Accurate prediction of the structure and vibrational spectra of ionic liquid clusters with the generalized energy-based fragmentation approach: critical role of ion-pair-based fragmentation.
    Li Y; Yuan D; Wang Q; Li W; Li S
    Phys Chem Chem Phys; 2018 May; 20(19):13547-13557. PubMed ID: 29726875
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. 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]  

  • 10. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning.
    Cheng Z; Du J; Zhang L; Ma J; Li W; Li S
    Phys Chem Chem Phys; 2022 Jan; 24(3):1326-1337. PubMed ID: 34718360
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z; Yang W
    J Chem Phys; 2004 Jul; 121(1):89-100. PubMed ID: 15260525
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H2O)20.
    Wang K; Li W; Li S
    J Chem Theory Comput; 2014 Apr; 10(4):1546-53. PubMed ID: 26580368
    [TBL] [Abstract][Full Text] [Related]  

  • 15. 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]  

  • 16. The generalized energy-based fragmentation approach with an improved fragmentation scheme: benchmark results and illustrative applications.
    Hua S; Li W; Li S
    Chemphyschem; 2013 Jan; 14(1):108-15. PubMed ID: 23239545
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Molecular tailoring approach: a route for ab initio treatment of large clusters.
    Sahu N; Gadre SR
    Acc Chem Res; 2014 Sep; 47(9):2739-47. PubMed ID: 24798296
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Low-lying structures and stabilities of large water clusters: investigation based on the combination of the AMOEBA potential and generalized energy-based fragmentation approach.
    Yang Z; Hua S; Hua W; Li S
    J Phys Chem A; 2010 Sep; 114(34):9253-61. PubMed ID: 20669931
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Understanding the role of intra- and intermolecular interactions in the formation of single- and double-helical structures of aromatic oligoamides: a computational study.
    Dong H; Hua S; Li S
    J Phys Chem A; 2009 Feb; 113(7):1335-42. PubMed ID: 19170580
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 30.