BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

162 related articles for article (PubMed ID: 20401321)

  • 21. Assessment of new meta and hybrid meta density functionals for predicting the geometry and binding energy of a challenging system: the dimer of H2S and benzene.
    Leverentz HR; Truhlar DG
    J Phys Chem A; 2008 Jul; 112(26):6009-16. PubMed ID: 18540587
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms.
    Yu H; Truhlar DG
    J Chem Theory Comput; 2015 Jul; 11(7):2968-83. PubMed ID: 26575734
    [TBL] [Abstract][Full Text] [Related]  

  • 23. The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA).
    Oliveira RSS; Oliveira MAS; Borges I
    J Mol Model; 2023 Nov; 29(11):357. PubMed ID: 37917318
    [TBL] [Abstract][Full Text] [Related]  

  • 24. 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]  

  • 25. Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel.
    Liang R; Swanson JM; Voth GA
    J Chem Theory Comput; 2014 Jan; 10(1):451-462. PubMed ID: 25104919
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters.
    Rapacioli M; Spiegelman F; Talbi D; Mineva T; Goursot A; Heine T; Seifert G
    J Chem Phys; 2009 Jun; 130(24):244304. PubMed ID: 19566150
    [TBL] [Abstract][Full Text] [Related]  

  • 27. 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]  

  • 28. Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results.
    Leverentz HR; Qi HW; Truhlar DG
    J Chem Theory Comput; 2013 Feb; 9(2):995-1006. PubMed ID: 26588742
    [TBL] [Abstract][Full Text] [Related]  

  • 29. A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries.
    Nachimuthu S; Gao J; Truhlar DG
    Chem Phys; 2012 May; 400():8-12. PubMed ID: 23230346
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods.
    Kromann JC; Steinmann C; Jensen JH
    J Chem Phys; 2018 Sep; 149(10):104102. PubMed ID: 30219007
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Modulation of dopaminergic neurotransmission in the 6-hydroxydopamine lesioned rotational model by peptidomimetic analogues of L-prolyl-L-leucyl-glycinamide.
    Ott MC; Mishra RK; Johnson RL
    Brain Res; 1996 Oct; 737(1-2):287-91. PubMed ID: 8930377
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Down-regulation of haloperidol-induced striatal dopamine receptor supersensitivity by active analogues of L-prolyl-L-leucyl-glycinamide (PLG).
    Rajakumar G; Naas F; Johnson RL; Chiu S; Yu KL; Mishra RK
    Peptides; 1987; 8(5):855-61. PubMed ID: 2893360
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation.
    Göller AH
    J Comput Aided Mol Des; 2022 Nov; 36(11):805-824. PubMed ID: 36319876
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Benchmark of density functional theory methods on the prediction of bond energies and bond distances of noble-gas containing molecules.
    Lai TY; Yang CY; Lin HJ; Yang CY; Hu WP
    J Chem Phys; 2011 Jun; 134(24):244110. PubMed ID: 21721615
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package.
    de M Seabra G; Walker RC; Elstner M; Case DA; Roitberg AE
    J Phys Chem A; 2007 Jul; 111(26):5655-64. PubMed ID: 17521173
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry.
    Isegawa M; Fiedler L; Leverentz HR; Wang Y; Nachimuthu S; Gao J; Truhlar DG
    J Chem Theory Comput; 2013 Jan; 9(1):33-45. PubMed ID: 23704835
    [TBL] [Abstract][Full Text] [Related]  

  • 37. The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations.
    Kozlowski PM; Kumar M; Piecuch P; Li W; Bauman NP; Hansen JA; Lodowski P; Jaworska M
    J Chem Theory Comput; 2012 Jun; 8(6):1870-94. PubMed ID: 26593822
    [TBL] [Abstract][Full Text] [Related]  

  • 38. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.
    Maupin CM; Aradi B; Voth GA
    J Phys Chem B; 2010 May; 114(20):6922-31. PubMed ID: 20426461
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Benchmarking DFT Functionals for Excited-State Calculations of Donor-Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing.
    Hall D; Sancho-García JC; Pershin A; Beljonne D; Zysman-Colman E; Olivier Y
    J Phys Chem A; 2023 Jun; 127(21):4743-4757. PubMed ID: 37196185
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Performance of the SCC-DFTB Model for Description of Five-Membered Ring Carbohydrate Conformations: Comparison to Force Fields, High-Level Electronic Structure Methods, and Experiment.
    Islam SM; Roy PN
    J Chem Theory Comput; 2012 Jul; 8(7):2412-23. PubMed ID: 26588973
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 9.