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There are 17947 results for: content related to: Side-chain hydrophobicity and the stability of Aβ 16–22 aggregates

  1. Alternative packing modes leading to amyloid polymorphism in five fragments studied with molecular dynamics

    Peptide Science

    Volume 98, Issue 2, 2012, Pages: 131–144, Workalemahu M. Berhanu and Artëm E. Masunov

    Article first published online : 23 OCT 2011, DOI: 10.1002/bip.21731

  2. Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol

    Journal of Computational Chemistry

    Volume 33, Issue 24, 15 September 2012, Pages: 1907–1917, Bruno A. C. Horta, Zhixiong Lin, Wei Huang, Sereina Riniker, Wilfred F. van Gunsteren and Philippe H. Hünenberger

    Article first published online : 30 MAY 2012, DOI: 10.1002/jcc.23021

  3. On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations

    Journal of Computational Chemistry

    Volume 33, Issue 4, 5 February 2012, Pages: 363–378, Katharina Meier, Walter Thiel and Wilfred F. van Gunsteren

    Article first published online : 19 DEC 2011, DOI: 10.1002/jcc.21962

  4. The stability of cylindrin β-barrel amyloid oligomer models—A molecular dynamics study

    Proteins: Structure, Function, and Bioinformatics

    Volume 81, Issue 9, September 2013, Pages: 1542–1555, Workalemahu M. Berhanu and Ulrich H. E. Hansmann

    Article first published online : 22 JUN 2013, DOI: 10.1002/prot.24302

  5. A reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers

    Journal of Computational Chemistry

    Volume 32, Issue 6, 30 April 2011, Pages: 998–1032, Halvor S. Hansen and Philippe H. Hünenberger

    Article first published online : 10 NOV 2010, DOI: 10.1002/jcc.21675

  6. Refinement of the application of the GROMOS 54A7 force field to β-peptides

    Journal of Computational Chemistry

    Volume 34, Issue 32, 15 December 2013, Pages: 2796–2805, Zhixiong Lin and Wilfred F. van Gunsteren

    Article first published online : 7 OCT 2013, DOI: 10.1002/jcc.23459

  7. A Molecular Dynamics Study of the ASC and NALP1 Pyrin Domains at Neutral and Low pH

    ChemBioChem

    Volume 9, Issue 6, April 14, 2008, Pages: 923–933, Zrinka Gattin and Wilfred F. van Gunsteren

    Article first published online : 17 MAR 2008, DOI: 10.1002/cbic.200700434

  8. Conformational state-specific free energy differences by one-step perturbation: Protein secondary structure preferences of the GROMOS 43A1 and 53A6 force fields

    Journal of Computational Chemistry

    Volume 32, Issue 10, 30 July 2011, Pages: 2290–2297, Zhixiong Lin, Wilfred F. Van Gunsteren and Haiyan Liu

    Article first published online : 3 MAY 2011, DOI: 10.1002/jcc.21818

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    Molecular dynamics simulation of thionated hen egg white lysozyme

    Protein Science

    Volume 21, Issue 8, August 2012, Pages: 1153–1161, Wei Huang, Andreas P. Eichenberger and Wilfred F. van Gunsteren

    Article first published online : 25 JUN 2012, DOI: 10.1002/pro.2102

  10. You have free access to this content
    Optimization of linear disorder predictors yields tight association between crystallographic disorder and hydrophobicity

    Protein Science

    Volume 16, Issue 10, October 2007, Pages: 2140–2152, Nathan B. Holladay, Lisa N. Kinch and Nick V. Grishin

    Article first published online : 1 JAN 2009, DOI: 10.1110/ps.072980107

  11. A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6

    Journal of Computational Chemistry

    Volume 25, Issue 13, October 2004, Pages: 1656–1676, Chris Oostenbrink, Alessandra Villa, Alan E. Mark and Wilfred F. Van Gunsteren

    Article first published online : 14 JUL 2004, DOI: 10.1002/jcc.20090

  12. Evaluating nonpolarizable nucleic acid force fields: A systematic comparison of the nucleobases hydration free energies and chloroform-to-water partition coefficients

    Journal of Computational Chemistry

    Volume 33, Issue 28, 30 October 2012, Pages: 2225–2232, Maarten G. Wolf and Gerrit Groenhof

    Article first published online : 10 JUL 2012, DOI: 10.1002/jcc.23055

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    Reduced Cβ statistical potentials can outperform all-atom potentials in decoy identification

    Protein Science

    Volume 16, Issue 10, October 2007, Pages: 2123–2139, James E. Fitzgerald, Abhishek K. Jha, Andres Colubri, Tobin R. Sosnick and Karl F. Freed

    Article first published online : 1 JAN 2009, DOI: 10.1110/ps.072939707

  14. Is the prediction of pKa values by constant-pH molecular dynamics being hindered by inherited problems?

    Proteins: Structure, Function, and Bioinformatics

    Volume 79, Issue 12, December 2011, Pages: 3437–3447, Miguel Machuqueiro and António M. Baptista

    Article first published online : 30 AUG 2011, DOI: 10.1002/prot.23115

  15. Simulation of an all-β3-icosapeptide containing the 20 proteinogenic side chains: Effect of temperature, pH, counterions, solvent, and force field on helix stability

    Biopolymers

    Volume 83, Issue 6, 15 December 2006, Pages: 636–645, Daniel Trzesniak, Bernhard Jaun, Raveendra I. Mathad and Wilfred F. van Gunsteren

    Article first published online : 11 SEP 2006, DOI: 10.1002/bip.20601

  16. Force Field Evaluation for Biomolecular Simulation: Free Enthalpies of Solvation of Polar and Apolar Compounds in Various Solvents

    ChemPhysChem

    Volume 7, Issue 3, March 13, 2006, Pages: 671–678, Daan P. Geerke and Wilfred F. van Gunsteren

    Article first published online : 3 MAR 2006, DOI: 10.1002/cphc.200500510

  17. You have free access to this content
    Structural biology of transmembrane domains: Efficient production and characterization of transmembrane peptides by NMR

    Protein Science

    Volume 16, Issue 10, October 2007, Pages: 2153–2165, Jian Hu, Huajun Qin, Conggang Li, Mukesh Sharma, Timothy A. Cross and Fei Philip Gao

    Article first published online : 1 JAN 2009, DOI: 10.1110/ps.072996707

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    Cross-reactivity of a human IgG1 anticitrullinated fibrinogen monoclonal antibody to a citrullinated profilaggrin peptide

    Protein Science

    Volume 21, Issue 12, December 2012, Pages: 1929–1941, Nicole Hartwig Trier, Maria Louise Leth, Paul Robert Hansen and Gunnar Houen

    Article first published online : 9 NOV 2012, DOI: 10.1002/pro.2178

  19. Amine Hydration: A United-Atom Force-Field Solution

    ChemPhysChem

    Volume 6, Issue 9, September 12, 2005, Pages: 1800–1804, Chris Oostenbrink, Daniel Juchli and Wilfred F. van Gunsteren

    Article first published online : 1 AUG 2005, DOI: 10.1002/cphc.200400542

  20. Conformational Preferences of a β-Octapeptide as Function of Solvent and Force-Field Parameters

    Helvetica Chimica Acta

    Volume 96, Issue 2, February 2013, Pages: 189–200, Alexandra Choutko and Wilfred F. van Gunsteren

    Article first published online : 18 FEB 2013, DOI: 10.1002/hlca.201200173