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 *

219 related articles for article (PubMed ID: 22186287)

  • 1. On QM/MM and MO/MO cluster calculations of all-atom anisotropic displacement parameters for molecules in crystal structures.
    Dittrich B; Pfitzenreuter S; Hübschle CB
    Acta Crystallogr A; 2012 Jan; 68(Pt 1):110-6. PubMed ID: 22186287
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Improvement of anisotropic displacement parameters from invariom-model refinements for three L-hydroxylysine structures.
    Dittrich B; McKinnon JJ; Warren JE
    Acta Crystallogr B; 2008 Dec; 64(Pt 6):750-9. PubMed ID: 19029704
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Anisotropic fluctuations of amino acids in protein structures: insights from X-ray crystallography and elastic network models.
    Eyal E; Chennubhotla C; Yang LW; Bahar I
    Bioinformatics; 2007 Jul; 23(13):i175-84. PubMed ID: 17646294
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Experimental and theoretical charge density distribution in a host-guest system: synthetic terephthaloyl receptor complexed to adipic acid.
    Nguyen TH; Howard ST; Hanrahan JR; Groundwater PW; Platts JA; Hibbs DE
    J Phys Chem A; 2012 Jun; 116(23):5618-28. PubMed ID: 22548484
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy.
    Brouwer DH; Moudrakovski IL; Darton RJ; Morris RE
    Magn Reson Chem; 2010 Dec; 48 Suppl 1():S113-21. PubMed ID: 20623826
    [TBL] [Abstract][Full Text] [Related]  

  • 6. X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations.
    Jayatilaka D; Dittrich B
    Acta Crystallogr A; 2008 May; 64(Pt 3):383-93. PubMed ID: 18421128
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Anisotropic displacement parameters for H atoms using an ONIOM approach.
    Whitten AE; Spackman MA
    Acta Crystallogr B; 2006 Oct; 62(Pt 5):875-88. PubMed ID: 16983168
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Accurate charge density of the tripeptide Ala-Pro-Ala with the maximum entropy method (MEM): influence of data resolution.
    Hofmann A; Kalinowski R; Luger P; van Smaalen S
    Acta Crystallogr B; 2007 Aug; 63(Pt 4):633-43. PubMed ID: 17641434
    [TBL] [Abstract][Full Text] [Related]  

  • 9. A high-field solid-state 35/37Cl NMR and quantum chemical investigation of the chlorine quadrupolar and chemical shift tensors in amino acid hydrochlorides.
    Chapman RP; Bryce DL
    Phys Chem Chem Phys; 2007 Dec; 9(47):6219-30. PubMed ID: 18046471
    [TBL] [Abstract][Full Text] [Related]  

  • 10. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
    Arnautova YA; Jagielska A; Scheraga HA
    J Phys Chem B; 2006 Mar; 110(10):5025-44. PubMed ID: 16526746
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole.
    Orben CM; Dittrich B
    Acta Crystallogr C Struct Chem; 2014 Jun; 70(Pt 6):580-3. PubMed ID: 24898961
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Transferability and reproducibility in electron-density studies--bond-topological and atomic properties of tripeptides of the type L-alanyl-X-L-alanine.
    Grabowsky S; Kalinowski R; Weber M; Förster D; Paulmann C; Luger P
    Acta Crystallogr B; 2009 Aug; 65(Pt 4):488-501. PubMed ID: 19617685
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Optimal modeling of atomic fluctuations in protein crystal structures for weak crystal contact interactions.
    Hafner J; Zheng W
    J Chem Phys; 2010 Jan; 132(1):014111. PubMed ID: 20078153
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Refinement of protein crystal structures using energy restraints derived from linear-scaling quantum mechanics.
    Yu N; Yennawar HP; Merz KM
    Acta Crystallogr D Biol Crystallogr; 2005 Mar; 61(Pt 3):322-32. PubMed ID: 15735343
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Accurate Bond Lengths to Hydrogen Atoms from Single-Crystal X-ray Diffraction by Including Estimated Hydrogen ADPs and Comparison to Neutron and QM/MM Benchmarks.
    Dittrich B; Lübben J; Mebs S; Wagner A; Luger P; Flaig R
    Chemistry; 2017 Apr; 23(19):4605-4614. PubMed ID: 28295691
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Investigation of intermolecular hydrogen bond interactions in crystalline L-cysteine by DFT calculations of the oxygen-17, nitrogen-14, and hydrogen-2 EFG tensors and AIM analysis.
    Nozad AG; Meftah S; Ghasemi MH; Kiyani RA; Aghazadeh M
    Biophys Chem; 2009 Apr; 141(1):49-58. PubMed ID: 19168275
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Verification of structural and electrostatic properties obtained by the use of different pseudoatom databases.
    Bąk JM; Domagała S; Hübschle C; Jelsch C; Dittrich B; Dominiak PM
    Acta Crystallogr A; 2011 Mar; 67(Pt 2):141-53. PubMed ID: 21325717
    [TBL] [Abstract][Full Text] [Related]  

  • 18. All-atom modeling of anisotropic atomic fluctuations in protein crystal structures.
    Hafner J; Zheng W
    J Chem Phys; 2011 Oct; 135(14):144114. PubMed ID: 22010705
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Dynamic structures of phosphodiesterase-5 active site by combined molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations.
    Xiong Y; Lu HT; Zhan CG
    J Comput Chem; 2008 Jun; 29(8):1259-67. PubMed ID: 18161687
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Introduction and validation of an invariom database for amino-acid, peptide and protein molecules.
    Dittrich B; Hübschle CB; Luger P; Spackman MA
    Acta Crystallogr D Biol Crystallogr; 2006 Nov; 62(Pt 11):1325-35. PubMed ID: 17057335
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.