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433 related items for PubMed ID: 16965118

  • 21. Spatial decomposition of solvation free energy based on the 3D integral equation theory of molecular liquid: application to miniproteins.
    Yamazaki T, Kovalenko A.
    J Phys Chem B; 2011 Jan 20; 115(2):310-8. PubMed ID: 21166382
    [Abstract] [Full Text] [Related]

  • 22. Protein molecular dynamics with electrostatic force entirely determined by a single Poisson-Boltzmann calculation.
    Lu BZ, Chen WZ, Wang CX, Xu XJ.
    Proteins; 2002 Aug 15; 48(3):497-504. PubMed ID: 12112674
    [Abstract] [Full Text] [Related]

  • 23. Rapid boundary element solvation electrostatics calculations in folding simulations: successful folding of a 23-residue peptide.
    Totrov M, Abagyan R.
    Biopolymers; 2001 Aug 15; 60(2):124-33. PubMed ID: 11455546
    [Abstract] [Full Text] [Related]

  • 24. FACTS: Fast analytical continuum treatment of solvation.
    Haberthür U, Caflisch A.
    J Comput Chem; 2008 Apr 15; 29(5):701-15. PubMed ID: 17918282
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  • 25. Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.
    Li H.
    J Chem Phys; 2009 Nov 14; 131(18):184103. PubMed ID: 19916594
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  • 26. Quantum study of HIV-1 protease-bridge water interaction.
    Duan LL, Tong Y, Mei Y, Zhang QG, Zhang JZ.
    J Chem Phys; 2007 Oct 14; 127(14):145101. PubMed ID: 17935445
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  • 27. Calculation of the total electrostatic energy of a macromolecular system: solvation energies, binding energies, and conformational analysis.
    Gilson MK, Honig B.
    Proteins; 1988 Oct 14; 4(1):7-18. PubMed ID: 3186692
    [Abstract] [Full Text] [Related]

  • 28. A polarizable continuum approach for the study of heterogeneous dielectric environments.
    Iozzi MF, Cossi M, Improta R, Rega N, Barone V.
    J Chem Phys; 2006 May 14; 124(18):184103. PubMed ID: 16709093
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  • 29. The barrier for proton transport in aquaporins as a challenge for electrostatic models: the role of protein relaxation in mutational calculations.
    Kato M, Pisliakov AV, Warshel A.
    Proteins; 2006 Sep 01; 64(4):829-44. PubMed ID: 16779836
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  • 30. Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.
    Rosta E, Klähn M, Warshel A.
    J Phys Chem B; 2006 Feb 16; 110(6):2934-41. PubMed ID: 16471904
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  • 31. Theoretical determination of the standard reduction potentials of pheophytin-a in N,N-dimethyl formamide and membrane.
    Mehta N, Datta SN.
    J Phys Chem B; 2007 Jun 28; 111(25):7210-7. PubMed ID: 17536851
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  • 32. 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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  • 33. 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
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  • 34. The dependence of electrostatic solvation energy on dielectric constants in Poisson-Boltzmann calculations.
    Tjong H, Zhou HX.
    J Chem Phys; 2006 Nov 28; 125(20):206101. PubMed ID: 17144745
    [Abstract] [Full Text] [Related]

  • 35. 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
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  • 36. Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
    Genheden S, Ryde U.
    Proteins; 2012 May 30; 80(5):1326-42. PubMed ID: 22274991
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  • 37. Relative complexation energies for Li(+) ion in solution: molecular level solvation versus polarizable continuum model study.
    Eilmes A, Kubisiak P.
    J Phys Chem A; 2010 Jan 21; 114(2):973-9. PubMed ID: 20030307
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  • 38. pKa calculations in solution and proteins with QM/MM free energy perturbation simulations: a quantitative test of QM/MM protocols.
    Riccardi D, Schaefer P, Cui Q.
    J Phys Chem B; 2005 Sep 22; 109(37):17715-33. PubMed ID: 16853267
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  • 39. Protonation of type-1 Cu bound histidines: a quantum chemical study.
    Su P, Li H.
    Inorg Chem; 2010 Jan 18; 49(2):435-44. PubMed ID: 20000723
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  • 40. An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules.
    Li S, Li W, Fang T.
    J Am Chem Soc; 2005 May 18; 127(19):7215-26. PubMed ID: 15884963
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