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: 26588742)

  • 21. Assessment of density functionals with long-range and/or empirical dispersion corrections for conformational energy calculations of peptides.
    Kang YK; Byun BJ
    J Comput Chem; 2010 Dec; 31(16):2915-23. PubMed ID: 20564333
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Hydration of Atmospheric Molecular Clusters: A New Method for Systematic Configurational Sampling.
    Kildgaard JV; Mikkelsen KV; Bilde M; Elm J
    J Phys Chem A; 2018 Jun; 122(22):5026-5036. PubMed ID: 29741906
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Comparative Assessment of DFT Performances in Ru- and Rh-Promoted σ-Bond Activations.
    Sun Y; Hu L; Chen H
    J Chem Theory Comput; 2015 Apr; 11(4):1428-38. PubMed ID: 26574354
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Application of the Electrostatically Embedded Many-Body Expansion to Microsolvation of Ammonia in Water Clusters.
    Sorkin A; Dahlke EE; Truhlar DG
    J Chem Theory Comput; 2008 May; 4(5):683-8. PubMed ID: 26621082
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional Theory.
    Doemer M; Tavernelli I; Rothlisberger U
    J Chem Theory Comput; 2013 Feb; 9(2):955-64. PubMed ID: 26588739
    [TBL] [Abstract][Full Text] [Related]  

  • 26. 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]  

  • 27. Assessment of ab initio MP2 and density functionals for characterizing the potential energy profiles of the SN2 reactions at N center.
    Yu F
    J Comput Chem; 2012 Jun; 33(15):1347-52. PubMed ID: 22430370
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Application of the SCC-DFTB method to H+(H2O)6, H+(H2O)21, and H+(H2O)22.
    Choi TH; Jordan KD
    J Phys Chem B; 2010 May; 114(20):6932-6. PubMed ID: 20433189
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Comparison of SCC-DFTB and NDDO-based semiempirical molecular orbital methods for organic molecules.
    Sattelmeyer KW; Tirado-Rives J; Jorgensen WL
    J Phys Chem A; 2006 Dec; 110(50):13551-9. PubMed ID: 17165882
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Conformational equilibria in butane-1,4-diol: a benchmark of a prototypical system with strong intramolecular H-bonds.
    Kozuch S; Bachrach SM; Martin JM
    J Phys Chem A; 2014 Jan; 118(1):293-303. PubMed ID: 24328111
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Validation of electronic structure methods for isomerization reactions of large organic molecules.
    Luo S; Zhao Y; Truhlar DG
    Phys Chem Chem Phys; 2011 Aug; 13(30):13683-9. PubMed ID: 21725572
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods.
    Mohan N; Vijayalakshmi KP; Koga N; Suresh CH
    J Comput Chem; 2010 Dec; 31(16):2874-82. PubMed ID: 20928850
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Assessment of density functionals for pi systems: Energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated Shiff bases.
    Zhao Y; Truhlar DG
    J Phys Chem A; 2006 Sep; 110(35):10478-86. PubMed ID: 16942053
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Studies on the structure, stability, and spectral signatures of hydride ion-water clusters.
    Prakash M; Gopalsamy K; Subramanian V
    J Chem Phys; 2011 Dec; 135(21):214308. PubMed ID: 22149793
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens.
    Tubert-Brohman I; Guimarães CR; Repasky MP; Jorgensen WL
    J Comput Chem; 2004 Jan; 25(1):138-50. PubMed ID: 14635001
    [TBL] [Abstract][Full Text] [Related]  

  • 36. 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]  

  • 37. Isomers of the uracil dimer: an ab initio benchmark study.
    Frey JA; Müller A; Losada M; Leutwyler S
    J Phys Chem B; 2007 Apr; 111(13):3534-42. PubMed ID: 17388514
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Evaluation of Density Functionals, SCC-DFTB, Neglect of Diatomic Differential Overlap (NDDO) Models and Molecular Mechanics Methods for Prolyl-Leucyl-Glycinamide (PLG) and Structural Derivatives.
    Wood RL; Young-Dixon BJ; Roy A; Gay BC; Johnson RL; Amin EA
    Theochem; 2010 Mar; 944(1-3):76-82. PubMed ID: 20401321
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation.
    Csonka GI; Kaminsky J
    J Chem Theory Comput; 2011 Apr; 7(4):988-97. PubMed ID: 26606348
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Water clusters to nanodrops: a tight-binding density functional study.
    Miró P; Cramer CJ
    Phys Chem Chem Phys; 2013 Feb; 15(6):1837-43. PubMed ID: 23247323
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 10.