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Journal Abstract Search

225 related items for PubMed ID: 35004616

  • 1. Fragment-Based Quantum Mechanical Calculation of Excited-State Properties of Fluorescent RNAs.
    Shen C, Wang X, He X.
    Front Chem; 2021; 9():801062. PubMed ID: 35004616
    [Abstract] [Full Text] [Related]

  • 2. Fragment quantum mechanical calculation of proteins and its applications.
    He X, Zhu T, Wang X, Liu J, Zhang JZ.
    Acc Chem Res; 2014 Sep 16; 47(9):2748-57. PubMed ID: 24851673
    [Abstract] [Full Text] [Related]

  • 3. Full QM Calculation of RNA Energy Using Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method.
    Jin X, Zhang JZ, He X.
    J Phys Chem A; 2017 Mar 30; 121(12):2503-2514. PubMed ID: 28264557
    [Abstract] [Full Text] [Related]

  • 4. Electrostatically embedded generalized molecular fractionation with conjugate caps method for full quantum mechanical calculation of protein energy.
    Wang X, Liu J, Zhang JZ, He X.
    J Phys Chem A; 2013 Aug 15; 117(32):7149-61. PubMed ID: 23452268
    [Abstract] [Full Text] [Related]

  • 5. Fragment Quantum Mechanical Method for Excited States of Proteins: Development and Application to the Green Fluorescent Protein.
    Jin X, Glover WJ, He X.
    J Chem Theory Comput; 2020 Aug 11; 16(8):5174-5188. PubMed ID: 32551640
    [Abstract] [Full Text] [Related]

  • 6. Fragment-based quantum mechanical calculation of protein-protein binding affinities.
    Wang Y, Liu J, Li J, He X.
    J Comput Chem; 2018 Aug 05; 39(21):1617-1628. PubMed ID: 29707784
    [Abstract] [Full Text] [Related]

  • 7. An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins.
    Jia X, Wang X, Liu J, Zhang JZ, Mei Y, He X.
    J Chem Phys; 2013 Dec 07; 139(21):214104. PubMed ID: 24320361
    [Abstract] [Full Text] [Related]

  • 8. Accurate Prediction of Absorption Spectral Shifts of Proteorhodopsin Using a Fragment-Based Quantum Mechanical Method.
    Shen C, Jin X, Glover WJ, He X.
    Molecules; 2021 Jul 25; 26(15):. PubMed ID: 34361639
    [Abstract] [Full Text] [Related]

  • 9. Combining the Fragmentation Approach and Neural Network Potential Energy Surfaces of Fragments for Accurate Calculation of Protein Energy.
    Wang Z, Han Y, Li J, He X.
    J Phys Chem B; 2020 Apr 16; 124(15):3027-3035. PubMed ID: 32208716
    [Abstract] [Full Text] [Related]

  • 10. Fragment-based quantum mechanical approach to biomolecules, molecular clusters, molecular crystals and liquids.
    Liu J, He X.
    Phys Chem Chem Phys; 2020 Jun 14; 22(22):12341-12367. PubMed ID: 32459230
    [Abstract] [Full Text] [Related]

  • 11. Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method.
    Liu J, Sun H, Glover WJ, He X.
    J Phys Chem A; 2019 Jul 05; 123(26):5407-5417. PubMed ID: 31187994
    [Abstract] [Full Text] [Related]

  • 12. Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteins.
    Liu J, Zhang JZ, He X.
    Phys Chem Chem Phys; 2016 Jan 21; 18(3):1864-75. PubMed ID: 26686896
    [Abstract] [Full Text] [Related]

  • 13. A quantum mechanical computational method for modeling electrostatic and solvation effects of protein.
    Wang X, Li Y, Gao Y, Yang Z, Lu C, Zhu T.
    Sci Rep; 2018 Apr 03; 8(1):5475. PubMed ID: 29615707
    [Abstract] [Full Text] [Related]

  • 14. The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy.
    He X, Zhang JZ.
    J Chem Phys; 2006 May 14; 124(18):184703. PubMed ID: 16709127
    [Abstract] [Full Text] [Related]

  • 15. An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase.
    Wang X, He X.
    Molecules; 2018 Sep 20; 23(10):. PubMed ID: 30241317
    [Abstract] [Full Text] [Related]

  • 16. Fragment Quantum Mechanical Method for Large-Sized Ion-Water Clusters.
    Liu J, Qi LW, Zhang JZH, He X.
    J Chem Theory Comput; 2017 May 09; 13(5):2021-2034. PubMed ID: 28379695
    [Abstract] [Full Text] [Related]

  • 17. Accurate prediction of energetic properties of ionic liquid clusters using a fragment-based quantum mechanical method.
    Liu J, He X.
    Phys Chem Chem Phys; 2017 Aug 09; 19(31):20657-20666. PubMed ID: 28737802
    [Abstract] [Full Text] [Related]

  • 18. 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 16; 47(9):2731-8. PubMed ID: 24841937
    [Abstract] [Full Text] [Related]

  • 19. Quantum Fragment Based ab Initio Molecular Dynamics for Proteins.
    Liu J, Zhu T, Wang X, He X, Zhang JZ.
    J Chem Theory Comput; 2015 Dec 08; 11(12):5897-905. PubMed ID: 26642993
    [Abstract] [Full Text] [Related]

  • 20. 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 01; 121(1):89-100. PubMed ID: 15260525
    [Abstract] [Full Text] [Related]

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