BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

277 related articles for article (PubMed ID: 29461829)

  • 1. Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set.
    Řezáč J; Bím D; Gutten O; Rulíšek L
    J Chem Theory Comput; 2018 Mar; 14(3):1254-1266. PubMed ID: 29461829
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods.
    Minenkov Y; Wang H; Wang Z; Sarathy SM; Cavallo L
    J Chem Theory Comput; 2017 Aug; 13(8):3537-3560. PubMed ID: 28636351
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory.
    Liakos DG; Neese F
    J Chem Theory Comput; 2015 Sep; 11(9):4054-63. PubMed ID: 26575901
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology.
    Gutten O; Bím D; Řezáč J; Rulíšek L
    J Chem Inf Model; 2018 Jan; 58(1):48-60. PubMed ID: 29182321
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods.
    Minenkov Y; Chermak E; Cavallo L
    J Chem Theory Comput; 2016 Apr; 12(4):1542-60. PubMed ID: 27002380
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.
    Liu Y; Zhao J; Li F; Chen Z
    J Comput Chem; 2013 Jan; 34(2):121-31. PubMed ID: 22949382
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.
    Burns LA; Vázquez-Mayagoitia A; Sumpter BG; Sherrill CD
    J Chem Phys; 2011 Feb; 134(8):084107. PubMed ID: 21361527
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Big data benchmarking: how do DFT methods across the rungs of Jacob's ladder perform for a dataset of 122k CCSD(T) total atomization energies?
    Karton A
    Phys Chem Chem Phys; 2024 May; 26(20):14594-14606. PubMed ID: 38738470
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions.
    Dohm S; Hansen A; Steinmetz M; Grimme S; Checinski MP
    J Chem Theory Comput; 2018 May; 14(5):2596-2608. PubMed ID: 29565586
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Effects of density functionals and dispersion interactions on geometries, bond energies and harmonic frequencies of EUX3 (E=N, P, CH; X=H, F, Cl).
    Pandey KK; Patidar P; Patidar SK; Vishwakarma R
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Dec; 133():846-55. PubMed ID: 25014545
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Quantum chemical benchmark study on 46 RNA backbone families using a dinucleotide unit.
    Kruse H; Mladek A; Gkionis K; Hansen A; Grimme S; Sponer J
    J Chem Theory Comput; 2015 Oct; 11(10):4972-91. PubMed ID: 26574283
    [TBL] [Abstract][Full Text] [Related]  

  • 13. "Mindless" DFT Benchmarking.
    Korth M; Grimme S
    J Chem Theory Comput; 2009 Apr; 5(4):993-1003. PubMed ID: 26609608
    [TBL] [Abstract][Full Text] [Related]  

  • 14. A critical comparison of CH⋯π
    Herman KM; Aprà E; Xantheas SS
    Phys Chem Chem Phys; 2023 Feb; 25(6):4824-4838. PubMed ID: 36692338
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2.
    Tasinato N; Grimme S
    Phys Chem Chem Phys; 2015 Feb; 17(8):5659-69. PubMed ID: 25623466
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples.
    Bednarska J; Zaleśny R; Bartkowiak W; Ośmiałowski B; Medved' M; Jacquemin D
    J Chem Theory Comput; 2017 Sep; 13(9):4347-4356. PubMed ID: 28777575
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Density functional theory based study of molecular interactions, recognition, engineering, and quantum transport in π molecular systems.
    Cho Y; Cho WJ; Youn IS; Lee G; Singh NJ; Kim KS
    Acc Chem Res; 2014 Nov; 47(11):3321-30. PubMed ID: 25338296
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Benchmark Study of the Structural and Thermochemical Properties of a Dihydroazulene/Vinylheptafulvene Photoswitch.
    Koerstz M; Elm J; Mikkelsen KV
    J Phys Chem A; 2017 Apr; 121(16):3148-3154. PubMed ID: 28350172
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.
    Stylianakis I; Zervos N; Lii JH; Pantazis DA; Kolocouris A
    J Comput Aided Mol Des; 2023 Dec; 37(12):607-656. PubMed ID: 37597063
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 14.