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 *

191 related articles for article (PubMed ID: 31552357)

  • 1. Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods.
    Koopman J; Grimme S
    ACS Omega; 2019 Sep; 4(12):15120-15133. PubMed ID: 31552357
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules.
    Ásgeirsson V; Bauer CA; Grimme S
    Chem Sci; 2017 Jul; 8(7):4879-4895. PubMed ID: 28959412
    [TBL] [Abstract][Full Text] [Related]  

  • 3. From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics.
    Koopman J; Grimme S
    J Am Soc Mass Spectrom; 2021 Jul; 32(7):1735-1751. PubMed ID: 34080847
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods.
    Dohm S; Bursch M; Hansen A; Grimme S
    J Chem Theory Comput; 2020 Mar; 16(3):2002-2012. PubMed ID: 32074450
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods.
    Neugebauer H; Bohle F; Bursch M; Hansen A; Grimme S
    J Phys Chem A; 2020 Sep; 124(35):7166-7176. PubMed ID: 32786975
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Accurate and rapid prediction of p
    Sinha V; Laan JJ; Pidko EA
    Phys Chem Chem Phys; 2021 Feb; 23(4):2557-2567. PubMed ID: 33325474
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures.
    Schmitz S; Seibert J; Ostermeir K; Hansen A; Göller AH; Grimme S
    J Phys Chem B; 2020 May; 124(18):3636-3646. PubMed ID: 32275425
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Calculation of Mass Spectra with the QCxMS Method for Negatively and Multiply Charged Molecules.
    Koopman J; Grimme S
    J Am Soc Mass Spectrom; 2022 Dec; 33(12):2226-2242. PubMed ID: 36343304
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Evaluating the Accuracy of the QCEIMS Approach for Computational Prediction of Electron Ionization Mass Spectra of Purines and Pyrimidines.
    Lee J; Kind T; Tantillo DJ; Wang LP; Fiehn O
    Metabolites; 2022 Jan; 12(1):. PubMed ID: 35050190
    [TBL] [Abstract][Full Text] [Related]  

  • 10. High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods.
    Neugebauer H; Bädorf B; Ehlert S; Hansen A; Grimme S
    J Comput Chem; 2023 Oct; 44(27):2120-2129. PubMed ID: 37401535
    [TBL] [Abstract][Full Text] [Related]  

  • 11. GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions.
    Bannwarth C; Ehlert S; Grimme S
    J Chem Theory Comput; 2019 Mar; 15(3):1652-1671. PubMed ID: 30741547
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods.
    Ehlert S; Stahn M; Spicher S; Grimme S
    J Chem Theory Comput; 2021 Jul; 17(7):4250-4261. PubMed ID: 34185531
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Predicting the Mass Spectra of Environmental Pollutants Using Computational Chemistry: A Case Study and Critical Evaluation.
    Schreckenbach SA; Anderson JSM; Koopman J; Grimme S; Simpson MJ; Jobst KJ
    J Am Soc Mass Spectrom; 2021 Jun; 32(6):1508-1518. PubMed ID: 33982573
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Infrared Spectroscopy of Liquid Solutions as a Benchmarking Tool of Semiempirical QM Methods: The Case of GFN2-xTB.
    Sepulveda-Montaño LX; Galindo JF; Kuroda DG
    J Phys Chem B; 2023 Sep; 127(37):7955-7963. PubMed ID: 37676972
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Predicting in silico electron ionization mass spectra using quantum chemistry.
    Wang S; Kind T; Tantillo DJ; Fiehn O
    J Cheminform; 2020 Oct; 12(1):63. PubMed ID: 33372633
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Automated exploration of the low-energy chemical space with fast quantum chemical methods.
    Pracht P; Bohle F; Grimme S
    Phys Chem Chem Phys; 2020 Apr; 22(14):7169-7192. PubMed ID: 32073075
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Conformational energies of microsolvated Na
    Otlyotov AA; Minenkov Y
    J Comput Chem; 2022 Oct; 43(27):1856-1863. PubMed ID: 36053781
    [TBL] [Abstract][Full Text] [Related]  

  • 18. First principles calculation of electron ionization mass spectra for selected organic drug molecules.
    Bauer CA; Grimme S
    Org Biomol Chem; 2014 Nov; 12(43):8737-44. PubMed ID: 25260171
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Theoretical study on conformational energies of transition metal complexes.
    Bursch M; Hansen A; Pracht P; Kohn JT; Grimme S
    Phys Chem Chem Phys; 2021 Jan; 23(1):287-299. PubMed ID: 33336657
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations.
    Grimme S
    J Chem Theory Comput; 2019 May; 15(5):2847-2862. PubMed ID: 30943025
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.