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Journal Abstract Search

1170 related items for PubMed ID: 17918282

  • 1. FACTS: Fast analytical continuum treatment of solvation.
    Haberthür U, Caflisch A.
    J Comput Chem; 2008 Apr 15; 29(5):701-15. PubMed ID: 17918282
    [Abstract] [Full Text] [Related]

  • 2. Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model.
    Vorobjev YN, Almagro JC, Hermans J.
    Proteins; 1998 Sep 01; 32(4):399-413. PubMed ID: 9726412
    [Abstract] [Full Text] [Related]

  • 3. Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy.
    Guvench O, Weiser J, Shenkin P, Kolossváry I, Still WC.
    J Comput Chem; 2002 Jan 30; 23(2):214-21. PubMed ID: 11924735
    [Abstract] [Full Text] [Related]

  • 4. Generalized born model with a simple smoothing function.
    Im W, Lee MS, Brooks CL.
    J Comput Chem; 2003 Nov 15; 24(14):1691-702. PubMed ID: 12964188
    [Abstract] [Full Text] [Related]

  • 5. Molecular dynamics simulations of peptides and proteins with a continuum electrostatic model based on screened Coulomb potentials.
    Hassan SA, Mehler EL, Zhang D, Weinstein H.
    Proteins; 2003 Apr 01; 51(1):109-25. PubMed ID: 12596268
    [Abstract] [Full Text] [Related]

  • 6. The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.
    Xie L, Liu H.
    J Comput Chem; 2002 Nov 30; 23(15):1404-15. PubMed ID: 12370943
    [Abstract] [Full Text] [Related]

  • 7. Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model.
    Zhao DX, Yu L, Gong LD, Liu C, Yang ZZ.
    J Chem Phys; 2011 May 21; 134(19):194115. PubMed ID: 21599052
    [Abstract] [Full Text] [Related]

  • 8. I-SOLV: a new surface-based empirical model for computing solvation free energies.
    Wang R, Lin F, Xu Y, Cheng T.
    J Mol Graph Model; 2007 Jul 21; 26(1):368-77. PubMed ID: 17317248
    [Abstract] [Full Text] [Related]

  • 9. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
    Marenich AV, Cramer CJ, Truhlar DG.
    J Phys Chem B; 2009 May 07; 113(18):6378-96. PubMed ID: 19366259
    [Abstract] [Full Text] [Related]

  • 10. AGBNP: an analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling.
    Gallicchio E, Levy RM.
    J Comput Chem; 2004 Mar 07; 25(4):479-99. PubMed ID: 14735568
    [Abstract] [Full Text] [Related]

  • 11. Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures.
    Feig M, Onufriev A, Lee MS, Im W, Case DA, Brooks CL.
    J Comput Chem; 2004 Jan 30; 25(2):265-84. PubMed ID: 14648625
    [Abstract] [Full Text] [Related]

  • 12. 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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  • 15. 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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  • 17. Accurate and efficient generalized born model based on solvent accessibility: derivation and application for LogP octanol/water prediction and flexible peptide docking.
    Totrov M.
    J Comput Chem; 2004 Mar 01; 25(4):609-19. PubMed ID: 14735578
    [Abstract] [Full Text] [Related]

  • 18. Modeling loop reorganization free energies of acetylcholinesterase: a comparison of explicit and implicit solvent models.
    Olson MA.
    Proteins; 2004 Dec 01; 57(4):645-50. PubMed ID: 15481087
    [Abstract] [Full Text] [Related]

  • 19. 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 01; 25(12):1504-14. PubMed ID: 15224394
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