BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

1334 related articles for article (PubMed ID: 27232159)

  • 1. Atomic Spectral Methods for Ab Initio Molecular Electronic Energy Surfaces: Transitioning From Small-Molecule to Biomolecular-Suitable Approaches.
    Mills JD; Ben-Nun M; Rollin K; Bromley MW; Li J; Hinde RJ; Winstead CL; Sheehy JA; Boatz JA; Langhoff PW
    J Phys Chem B; 2016 Aug; 120(33):8321-37. PubMed ID: 27232159
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Atomic spectral methods for molecular electronic structure calculations.
    Langhoff PW; Boatz JA; Hinde RJ; Sheehy JA
    J Chem Phys; 2004 Nov; 121(19):9323-42. PubMed ID: 15538852
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Atomic spectral-product representations of molecular electronic structure: metric matrices and atomic-product composition of molecular eigenfunctions.
    Ben-Nun M; Mills JD; Hinde RJ; Winstead CL; Boatz JA; Gallup GA; Langhoff PW
    J Phys Chem A; 2009 Jul; 113(26):7687-97. PubMed ID: 19552480
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. 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]  

  • 6. Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics.
    Hagler AT
    J Comput Aided Mol Des; 2019 Feb; 33(2):205-264. PubMed ID: 30506159
    [TBL] [Abstract][Full Text] [Related]  

  • 7. A diabatic representation including both valence nonadiabatic interactions and spin-orbit effects for reaction dynamics.
    Valero R; Truhlar DG
    J Phys Chem A; 2007 Sep; 111(35):8536-51. PubMed ID: 17691756
    [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. Anharmonic force field and vibrational dynamics of CH2F2 up to 5000 cm(-1) studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations.
    Tasinato N; Regini G; Stoppa P; Pietropolli Charmet A; Gambi A
    J Chem Phys; 2012 Jun; 136(21):214302. PubMed ID: 22697538
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Ab-initio simulations of materials using VASP: Density-functional theory and beyond.
    Hafner J
    J Comput Chem; 2008 Oct; 29(13):2044-78. PubMed ID: 18623101
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. Discovery of a general method of solving the Schrödinger and dirac equations that opens a way to accurately predictive quantum chemistry.
    Nakatsuji H
    Acc Chem Res; 2012 Sep; 45(9):1480-90. PubMed ID: 22686372
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Ab Initio Calculations of Free Energy of Activation at Multiple Electronic Structure Levels Made Affordable: An Effective Combination of Perturbation Theory and Machine Learning.
    Bučko T; Gešvandtnerová M; Rocca D
    J Chem Theory Comput; 2020 Oct; 16(10):6049-6060. PubMed ID: 32786917
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?
    Dauber-Osguthorpe P; Hagler AT
    J Comput Aided Mol Des; 2019 Feb; 33(2):133-203. PubMed ID: 30506158
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Multicanonical ab inito QM/MM molecular dynamics simulation of a peptide in an aqueous environment.
    Jono R; Watanabe Y; Shimizu K; Terada T
    J Comput Chem; 2010 Apr; 31(6):1168-75. PubMed ID: 19847783
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces.
    Unke OT; Meuwly M
    J Chem Inf Model; 2017 Aug; 57(8):1923-1931. PubMed ID: 28666387
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory.
    Carter-Fenk K; Lao KU; Herbert JM
    Acc Chem Res; 2021 Oct; 54(19):3679-3690. PubMed ID: 34550669
    [TBL] [Abstract][Full Text] [Related]  

  • 19. 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]  

  • 20. Some practical approaches to treating electrostatic polarization of proteins.
    Ji C; Mei Y
    Acc Chem Res; 2014 Sep; 47(9):2795-803. PubMed ID: 24883956
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 67.