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274 related items for PubMed ID: 23447371

  • 1. Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane-water partition coefficients.
    Jakobtorweihen S, Ingram T, Smirnova I.
    J Comput Chem; 2013 Jun 05; 34(15):1332-40. PubMed ID: 23447371
    [Abstract] [Full Text] [Related]

  • 2. Prediction of micelle/water and liposome/water partition coefficients based on molecular dynamics simulations, COSMO-RS, and COSMOmic.
    Ingram T, Storm S, Kloss L, Mehling T, Jakobtorweihen S, Smirnova I.
    Langmuir; 2013 Mar 19; 29(11):3527-37. PubMed ID: 23398189
    [Abstract] [Full Text] [Related]

  • 3. Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic.
    Jakobtorweihen S, Zuniga AC, Ingram T, Gerlach T, Keil FJ, Smirnova I.
    J Chem Phys; 2014 Jul 28; 141(4):045102. PubMed ID: 25084963
    [Abstract] [Full Text] [Related]

  • 4. Amphiphilic drug-like molecules accumulate in a membrane below the head group region.
    Paloncýová M, DeVane R, Murch B, Berka K, Otyepka M.
    J Phys Chem B; 2014 Jan 30; 118(4):1030-9. PubMed ID: 24417480
    [Abstract] [Full Text] [Related]

  • 5. COSMOmic: a mechanistic approach to the calculation of membrane-water partition coefficients and internal distributions within membranes and micelles.
    Klamt A, Huniar U, Spycher S, Keldenich J.
    J Phys Chem B; 2008 Sep 25; 112(38):12148-57. PubMed ID: 18754634
    [Abstract] [Full Text] [Related]

  • 6. Effects of imidazolium-based ionic surfactants on the size and dynamics of phosphatidylcholine bilayers with saturated and unsaturated chains.
    Lee H.
    J Mol Graph Model; 2015 Jul 25; 60():162-8. PubMed ID: 26055631
    [Abstract] [Full Text] [Related]

  • 7. A Parameterization of Cholesterol for Mixed Lipid Bilayer Simulation within the Amber Lipid14 Force Field.
    Madej BD, Gould IR, Walker RC.
    J Phys Chem B; 2015 Sep 24; 119(38):12424-35. PubMed ID: 26359797
    [Abstract] [Full Text] [Related]

  • 8. In Silico Prediction of Stratum Corneum Partition Coefficients via COSMOmic and Molecular Dynamics Simulations.
    Piasentin N, Lian G, Cai Q.
    J Phys Chem B; 2023 Mar 30; 127(12):2719-2728. PubMed ID: 36930176
    [Abstract] [Full Text] [Related]

  • 9. Molecular dynamics simulation of SDS and CTAB micellization and prediction of partition equilibria with COSMOmic.
    Storm S, Jakobtorweihen S, Smirnova I, Panagiotopoulos AZ.
    Langmuir; 2013 Sep 17; 29(37):11582-92. PubMed ID: 23941607
    [Abstract] [Full Text] [Related]

  • 10. Solubilization in mixed micelles studied by molecular dynamics simulations and COSMOmic.
    Storm S, Jakobtorweihen S, Smirnova I.
    J Phys Chem B; 2014 Apr 03; 118(13):3593-604. PubMed ID: 24533791
    [Abstract] [Full Text] [Related]

  • 11. Molecular dynamics simulations and neutron reflectivity as an effective approach to characterize biological membranes and related macromolecular assemblies.
    Darré L, Iglesias-Fernandez J, Kohlmeyer A, Wacklin H, Domene C.
    J Chem Theory Comput; 2015 Oct 13; 11(10):4875-84. PubMed ID: 26574275
    [Abstract] [Full Text] [Related]

  • 12. Calcein release behavior from liposomal bilayer; influence of physicochemical/mechanical/structural properties of lipids.
    Maherani B, Arab-Tehrany E, Kheirolomoom A, Geny D, Linder M.
    Biochimie; 2013 Nov 13; 95(11):2018-33. PubMed ID: 23871914
    [Abstract] [Full Text] [Related]

  • 13. Atomistic molecular dynamics simulations of the interactions of oleic and 2-hydroxyoleic acids with phosphatidylcholine bilayers.
    Cerezo J, Zúñiga J, Bastida A, Requena A, Cerón-Carrasco JP.
    J Phys Chem B; 2011 Oct 13; 115(40):11727-38. PubMed ID: 21882864
    [Abstract] [Full Text] [Related]

  • 14. Solute Partitioning in Micelles: Combining Molecular Dynamics Simulations, COSMOmic, and Experiments.
    Yordanova D, Ritter E, Gerlach T, Jensen JH, Smirnova I, Jakobtorweihen S.
    J Phys Chem B; 2017 Jun 15; 121(23):5794-5809. PubMed ID: 28534622
    [Abstract] [Full Text] [Related]

  • 15. Effect of cholesterol on behavior of 5-fluorouracil (5-FU) in a DMPC lipid bilayer, a molecular dynamics study.
    Khajeh A, Modarress H.
    Biophys Chem; 2014 Jun 15; 187-188():43-50. PubMed ID: 24583772
    [Abstract] [Full Text] [Related]

  • 16. Understanding the interaction of block copolymers with DMPC lipid bilayer using coarse-grained molecular dynamics simulations.
    Hezaveh S, Samanta S, De Nicola A, Milano G, Roccatano D.
    J Phys Chem B; 2012 Dec 13; 116(49):14333-45. PubMed ID: 23137298
    [Abstract] [Full Text] [Related]

  • 17. Water replacement hypothesis in atomic details: effect of trehalose on the structure of single dehydrated POPC bilayers.
    Golovina EA, Golovin A, Hoekstra FA, Faller R.
    Langmuir; 2010 Jul 06; 26(13):11118-26. PubMed ID: 20550154
    [Abstract] [Full Text] [Related]

  • 18. Diffusion of water and selected atoms in DMPC lipid bilayer membranes.
    Hansen FY, Peters GH, Taub H, Miskowiec A.
    J Chem Phys; 2012 Nov 28; 137(20):204910. PubMed ID: 23206034
    [Abstract] [Full Text] [Related]

  • 19. Cholesterol and POPC segmental order parameters in lipid membranes: solid state 1H-13C NMR and MD simulation studies.
    Ferreira TM, Coreta-Gomes F, Ollila OH, Moreno MJ, Vaz WL, Topgaard D.
    Phys Chem Chem Phys; 2013 Feb 14; 15(6):1976-89. PubMed ID: 23258433
    [Abstract] [Full Text] [Related]

  • 20. Molecular dynamics simulation study of the effect of DMSO on structural and permeation properties of DMPC lipid bilayers.
    Lin J, Novak B, Moldovan D.
    J Phys Chem B; 2012 Feb 02; 116(4):1299-308. PubMed ID: 22191390
    [Abstract] [Full Text] [Related]

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