BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

674 related articles for article (PubMed ID: 14709107)

  • 1. An approach to developing a force field for molecular simulation of martensitic phase transitions between phases with subtle differences in energy and structure.
    Tuble SC; Anwar J; Gale JD
    J Am Chem Soc; 2004 Jan; 126(1):396-405. PubMed ID: 14709107
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Concerted molecular displacements in a thermally-induced solid-state transformation in crystals of DL-norleucine.
    Anwar J; Tuble SC; Kendrick J
    J Am Chem Soc; 2007 Mar; 129(9):2542-7. PubMed ID: 17286403
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Urea: an ab initio and force field study of the gas and solid phases.
    Sun H; Kung PW
    J Comput Chem; 2005 Jan; 26(2):169-74. PubMed ID: 15586399
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.
    Mobley DL; Dumont E; Chodera JD; Dill KA
    J Phys Chem B; 2007 Mar; 111(9):2242-54. PubMed ID: 17291029
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Ab initio protein structure prediction with force field parameters derived from water-phase quantum chemical calculation.
    Katagiri D; Fuji H; Neya S; Hoshino T
    J Comput Chem; 2008 Sep; 29(12):1930-44. PubMed ID: 18366016
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method.
    Izvekov S; Voth GA
    J Phys Chem B; 2005 Apr; 109(14):6573-86. PubMed ID: 16851738
    [TBL] [Abstract][Full Text] [Related]  

  • 7. The thermotropic phase behaviour and phase structure of a homologous series of racemic beta-D-galactosyl dialkylglycerols studied by differential scanning calorimetry and X-ray diffraction.
    Mannock DA; Collins MD; Kreichbaum M; Harper PE; Gruner SM; McElhaney RN
    Chem Phys Lipids; 2007 Jul; 148(1):26-50. PubMed ID: 17524381
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations.
    Mackerell AD; Feig M; Brooks CL
    J Comput Chem; 2004 Aug; 25(11):1400-15. PubMed ID: 15185334
    [TBL] [Abstract][Full Text] [Related]  

  • 9. The SAAP force field. A simple approach to a new all-atom protein force field by using single amino acid potential (SAAP) functions in various solvents.
    Iwaoka M; Tomoda S
    J Comput Chem; 2003 Jul; 24(10):1192-200. PubMed ID: 12820126
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Classical force field parameters for the heme prosthetic group of cytochrome c.
    Autenrieth F; Tajkhorshid E; Baudry J; Luthey-Schulten Z
    J Comput Chem; 2004 Oct; 25(13):1613-22. PubMed ID: 15264255
    [TBL] [Abstract][Full Text] [Related]  

  • 11. CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
    Patel S; Mackerell AD; Brooks CL
    J Comput Chem; 2004 Sep; 25(12):1504-14. PubMed ID: 15224394
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. Force-field development and molecular dynamics simulations of ferrocene-peptide conjugates as a scaffold for hydrogenase mimics.
    de Hatten X; Cournia Z; Huc I; Smith JC; Metzler-Nolte N
    Chemistry; 2007; 13(29):8139-52. PubMed ID: 17763506
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics.
    Koca J; Zhan CG; Rittenhouse RC; Ornstein RL
    J Comput Chem; 2003 Feb; 24(3):368-78. PubMed ID: 12548728
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Structure of Ca(BD4)2 beta-phase from combined neutron and synchrotron X-ray powder diffraction data and density functional calculations.
    Buchter F; Łodziana Z; Remhof A; Friedrichs O; Borgschulte A; Mauron P; Züttel A; Sheptyakov D; Barkhordarian G; Bormann R; Chłopek K; Fichtner M; Sørby M; Riktor M; Hauback B; Orimo S
    J Phys Chem B; 2008 Jul; 112(27):8042-8. PubMed ID: 18553898
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Evaluation and optimization of a force field for crystalline forms of mannitol and sorbitol.
    de Waard H; Amani A; Kendrick J; Hinrichs WL; Frijlink HW; Anwar J
    J Phys Chem B; 2010 Jan; 114(1):429-36. PubMed ID: 20000804
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Crystal symmetry and the reversibility of martensitic transformations.
    Bhattacharya K; Conti S; Zanzotto G; Zimmer J
    Nature; 2004 Mar; 428(6978):55-9. PubMed ID: 14999277
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Making optimal use of empirical energy functions: force-field parameterization in crystal space.
    Krieger E; Darden T; Nabuurs SB; Finkelstein A; Vriend G
    Proteins; 2004 Dec; 57(4):678-83. PubMed ID: 15390263
    [TBL] [Abstract][Full Text] [Related]  

  • 19. New AMBER force field parameters of heme iron for cytochrome P450s determined by quantum chemical calculations of simplified models.
    Oda A; Yamaotsu N; Hirono S
    J Comput Chem; 2005 Jun; 26(8):818-26. PubMed ID: 15812779
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 1,2-Dibromoethyl-trichlorosilane (CH2BrCHBrSiCl3): conformational structure and vibrational properties by gas-phase electron diffraction, infrared and Raman spectroscopy, and ab initio molecular orbital and density functional theory calculations.
    Johansen TH; Hassler K; Richardson AD; Tekautz G; Hagen K
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 May; 61(7):1307-19. PubMed ID: 15820864
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 34.