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449 related items for PubMed ID: 19421988

  • 1. Free energy profiles of amino acid side chain analogs near water-vapor interface obtained via MD simulations.
    Shaytan AK, Ivanov VA, Shaitan KV, Khokhlov AR.
    J Comput Chem; 2010 Jan 15; 31(1):204-16. PubMed ID: 19421988
    [Abstract] [Full Text] [Related]

  • 2. Solvation free energies of amino acid side chain analogs for common molecular mechanics water models.
    Shirts MR, Pande VS.
    J Chem Phys; 2005 Apr 01; 122(13):134508. PubMed ID: 15847482
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  • 3. Exhaustive mutagenesis in silico: multicoordinate free energy calculations on proteins and peptides.
    Pitera JW, Kollman PA.
    Proteins; 2000 Nov 15; 41(3):385-97. PubMed ID: 11025549
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  • 8. Heat capacity effects associated with the hydrophobic hydration and interaction of simple solutes: a detailed structural and energetical analysis based on molecular dynamics simulations.
    Paschek D.
    J Chem Phys; 2004 Jun 08; 120(22):10605-17. PubMed ID: 15268086
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  • 9. Clusters of classical water models.
    Kiss PT, Baranyai A.
    J Chem Phys; 2009 Nov 28; 131(20):204310. PubMed ID: 19947683
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  • 10. Amino acids at water-vapor interfaces: surface activity and orientational ordering.
    Vöhringer-Martinez E, Toro-Labbé A.
    J Phys Chem B; 2010 Oct 14; 114(40):13005-10. PubMed ID: 20860377
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  • 11. Local order, energy, and mobility of water molecules in the hydration shell of small peptides.
    Agarwal M, Kushwaha HR, Chakravarty C.
    J Phys Chem B; 2010 Jan 14; 114(1):651-9. PubMed ID: 19863091
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  • 12. Driving forces for adsorption of amphiphilic peptides to the air-water interface.
    Engin O, Villa A, Sayar M, Hess B.
    J Phys Chem B; 2010 Sep 02; 114(34):11093-101. PubMed ID: 20687527
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  • 14. Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water.
    Reif MM, Hünenberger PH.
    J Chem Phys; 2011 Apr 14; 134(14):144104. PubMed ID: 21495739
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  • 15. Enthalpy-entropy contributions to salt and osmolyte effects on molecular-scale hydrophobic hydration and interactions.
    Athawale MV, Sarupria S, Garde S.
    J Phys Chem B; 2008 May 08; 112(18):5661-70. PubMed ID: 18447346
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  • 16. New approach to free energy of solvation applying continuum models to molecular dynamics simulation.
    Gonçalves PF, Stassen H.
    J Comput Chem; 2002 May 08; 23(7):706-14. PubMed ID: 11948588
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  • 18. Free energy of solvation from molecular dynamics simulation applying Voronoi-Delaunay triangulation to the cavity creation.
    Goncalves PF, Stassen H.
    J Chem Phys; 2005 Dec 01; 123(21):214109. PubMed ID: 16356041
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  • 19. Binding free energies and free energy components from molecular dynamics and Poisson-Boltzmann calculations. Application to amino acid recognition by aspartyl-tRNA synthetase.
    Archontis G, Simonson T, Karplus M.
    J Mol Biol; 2001 Feb 16; 306(2):307-27. PubMed ID: 11237602
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  • 20. An efficient mean solvation force model for use in molecular dynamics simulations of proteins in aqueous solution.
    Fraternali F, Van Gunsteren WF.
    J Mol Biol; 1996 Mar 15; 256(5):939-48. PubMed ID: 8601844
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