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 *

287 related articles for article (PubMed ID: 25537386)

  • 41. Electronic and geometric structures of the blue copper site of azurin investigated by QM/MM hybrid calculations.
    Kang J; Ohta T; Hagiwara Y; Nishikawa K; Yamamoto T; Nagao H; Tateno M
    J Phys Condens Matter; 2009 Feb; 21(6):064235. PubMed ID: 21715937
    [TBL] [Abstract][Full Text] [Related]  

  • 42. Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine.
    Cooper TG; Hejczyk KE; Jones W; Day GM
    J Chem Theory Comput; 2008 Oct; 4(10):1795-805. PubMed ID: 26620182
    [TBL] [Abstract][Full Text] [Related]  

  • 43. Lennard-Jones Parameters for B3LYP/CHARMM27 QM/MM Modeling of Nucleic Acid Bases.
    Pentikäinen U; Shaw KE; Senthilkumar K; Woods CJ; Mulholland AJ
    J Chem Theory Comput; 2009 Feb; 5(2):396-410. PubMed ID: 26610113
    [TBL] [Abstract][Full Text] [Related]  

  • 44. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 45. Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase.
    Liao RZ; Thiel W
    J Comput Chem; 2013 Oct; 34(27):2389-97. PubMed ID: 23913757
    [TBL] [Abstract][Full Text] [Related]  

  • 46. Crystal structure prediction and isostructurality of three small molecules.
    Asmadi A; Kendrick J; Leusen FJ
    Chemistry; 2010 Nov; 16(42):12701-9. PubMed ID: 20857394
    [TBL] [Abstract][Full Text] [Related]  

  • 47. Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing.
    Panini P; Venugopala KN; Odhav B; Chopra D
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2014 Aug; 70(Pt 4):681-96. PubMed ID: 25080247
    [TBL] [Abstract][Full Text] [Related]  

  • 48. Practical quantum mechanics-based fragment methods for predicting molecular crystal properties.
    Wen S; Nanda K; Huang Y; Beran GJ
    Phys Chem Chem Phys; 2012 Jun; 14(21):7578-90. PubMed ID: 22322906
    [TBL] [Abstract][Full Text] [Related]  

  • 49. [Interactions of DNA bases with individual water molecules. Molecular mechanics and quantum mechanics computation results vs. experimental data].
    Gonzalez E; Lino J; Deriabina A; Herrera JN; Poltev VI
    Biofizika; 2013; 58(5):748-57. PubMed ID: 25481943
    [TBL] [Abstract][Full Text] [Related]  

  • 50. Conformational polymorphism in organic crystals.
    Nangia A
    Acc Chem Res; 2008 May; 41(5):595-604. PubMed ID: 18348538
    [TBL] [Abstract][Full Text] [Related]  

  • 51. Leading RNA tertiary interactions: structures, energies, and water insertion of A-minor and P-interactions. A quantum chemical view.
    Sponer JE; Réblova K; Mokdad A; Sychrovský V; Leszczynski J; Sponer J
    J Phys Chem B; 2007 Aug; 111(30):9153-64. PubMed ID: 17602515
    [TBL] [Abstract][Full Text] [Related]  

  • 52. Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions.
    Liu H; Lu Z; Cisneros GA; Yang W
    J Chem Phys; 2004 Jul; 121(2):697-706. PubMed ID: 15260596
    [TBL] [Abstract][Full Text] [Related]  

  • 53. Machine Learning Force Field Parameters from Ab Initio Data.
    Li Y; Li H; Pickard FC; Narayanan B; Sen FG; Chan MKY; Sankaranarayanan SKRS; Brooks BR; Roux B
    J Chem Theory Comput; 2017 Sep; 13(9):4492-4503. PubMed ID: 28800233
    [TBL] [Abstract][Full Text] [Related]  

  • 54. Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations.
    Maurer P; Iftimie R
    J Chem Phys; 2010 Feb; 132(7):074112. PubMed ID: 20170220
    [TBL] [Abstract][Full Text] [Related]  

  • 55. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.
    Khvostichenko D; Choi A; Boulatov R
    J Phys Chem A; 2008 Apr; 112(16):3700-11. PubMed ID: 18348545
    [TBL] [Abstract][Full Text] [Related]  

  • 56. Crystallization force--a density functional theory concept for revealing intermolecular interactions and molecular packing in organic crystals.
    Li T; Ayers PW; Liu S; Swadley MJ; Aubrey-Medendorp C
    Chemistry; 2009; 15(2):361-71. PubMed ID: 19034948
    [TBL] [Abstract][Full Text] [Related]  

  • 57. Benchmark quantum-chemical calculations on a complete set of rotameric families of the DNA sugar-phosphate backbone and their comparison with modern density functional theory.
    Mládek A; Krepl M; Svozil D; Cech P; Otyepka M; Banáš P; Zgarbová M; Jurečka P; Sponer J
    Phys Chem Chem Phys; 2013 May; 15(19):7295-310. PubMed ID: 23575975
    [TBL] [Abstract][Full Text] [Related]  

  • 58. Amino acid analogues bind to carbon nanotube via π-π interactions: comparison of molecular mechanical and quantum mechanical calculations.
    Yang Z; Wang Z; Tian X; Xiu P; Zhou R
    J Chem Phys; 2012 Jan; 136(2):025103. PubMed ID: 22260616
    [TBL] [Abstract][Full Text] [Related]  

  • 59. Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges.
    Parandekar PV; Hratchian HP; Raghavachari K
    J Chem Phys; 2008 Oct; 129(14):145101. PubMed ID: 19045166
    [TBL] [Abstract][Full Text] [Related]  

  • 60. Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000.
    Wu XP; Gagliardi L; Truhlar DG
    Phys Chem Chem Phys; 2018 Jan; 20(3):1778-1786. PubMed ID: 29271426
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 15.