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 *

133 related articles for article (PubMed ID: 36421068)

  • 1. Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements - the HS13L benchmark set.
    Gorges J; Grimme S; Hansen A
    Phys Chem Chem Phys; 2022 Dec; 24(47):28831-28843. PubMed ID: 36421068
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes.
    Sure R; Grimme S
    J Chem Theory Comput; 2015 Aug; 11(8):3785-801. PubMed ID: 26574460
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules.
    Spicher S; Grimme S
    J Phys Chem Lett; 2020 Aug; 11(16):6606-6611. PubMed ID: 32787231
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules.
    Plett C; Grimme S; Hansen A
    J Comput Chem; 2024 Mar; 45(7):419-429. PubMed ID: 37982322
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules.
    Grimme S; Bohle F; Hansen A; Pracht P; Spicher S; Stahn M
    J Phys Chem A; 2021 May; 125(19):4039-4054. PubMed ID: 33688730
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Toward Reliable Conformational Energies of Amino Acids and Dipeptides─The DipCONFS Benchmark and DipCONL Datasets.
    Plett C; Grimme S; Hansen A
    J Chem Theory Comput; 2024 Sep; ():. PubMed ID: 39259679
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions.
    Maurer LR; Bursch M; Grimme S; Hansen A
    J Chem Theory Comput; 2021 Oct; 17(10):6134-6151. PubMed ID: 34546754
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. Calculations on noncovalent interactions and databases of benchmark interaction energies.
    Hobza P
    Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling.
    Boz E; Stein M
    Int J Mol Sci; 2021 Mar; 22(6):. PubMed ID: 33802920
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Supramolecular binding thermodynamics by dispersion-corrected density functional theory.
    Grimme S
    Chemistry; 2012 Aug; 18(32):9955-64. PubMed ID: 22782805
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Coupled Cluster Benchmarking of Large Noncovalent Complexes in L7 and S12L as Well as the C
    Villot C; Ballesteros F; Wang D; Lao KU
    J Phys Chem A; 2022 Jul; 126(27):4326-4341. PubMed ID: 35766331
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies.
    DiLabio GA; Johnson ER; Otero-de-la-Roza A
    Phys Chem Chem Phys; 2013 Aug; 15(31):12821-8. PubMed ID: 23803877
    [TBL] [Abstract][Full Text] [Related]  

  • 15. 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]  

  • 16. Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics.
    Antony J; Sure R; Grimme S
    Chem Commun (Camb); 2015 Feb; 51(10):1764-74. PubMed ID: 25415491
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Understanding and Quantifying London Dispersion Effects in Organometallic Complexes.
    Bursch M; Caldeweyher E; Hansen A; Neugebauer H; Ehlert S; Grimme S
    Acc Chem Res; 2019 Jan; 52(1):258-266. PubMed ID: 30586286
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Benchmark Study on the Calculation of
    Stückrath JB; Gasevic T; Bursch M; Grimme S
    Inorg Chem; 2022 Mar; 61(9):3903-3917. PubMed ID: 35180346
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Benchmarking Semiempirical QM Methods for Calculating the Dipole Moment of Organic Molecules.
    Soyemi A; Szilvási T
    J Phys Chem A; 2022 Mar; 126(11):1905-1921. PubMed ID: 35290045
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.