These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

122 related articles for article (PubMed ID: 20623657)

  • 21. Nonpolar Solvation Free Energy from Proximal Distribution Functions.
    Ou SC; Drake JA; Pettitt BM
    J Phys Chem B; 2017 Apr; 121(15):3555-3564. PubMed ID: 27992228
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Ion solvation thermodynamics from simulation with a polarizable force field.
    Grossfield A; Ren P; Ponder JW
    J Am Chem Soc; 2003 Dec; 125(50):15671-82. PubMed ID: 14664617
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Calculation of the free energy of solvation for neutral analogs of amino acid side chains.
    Villa A; Mark AE
    J Comput Chem; 2002 Apr; 23(5):548-53. PubMed ID: 11948581
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Molecular dynamics simulations of functional group effects on solvation thermodynamics of model solutes in decane and tricaprylin.
    Rane SS; Anderson BD
    Mol Pharm; 2008; 5(6):1023-36. PubMed ID: 19434921
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Applicability of a thermodynamic cycle approach for a force field parametrization targeting non-aqueous solvation free energies.
    Mecklenfeld A; Raabe G
    J Comput Aided Mol Des; 2020 Jan; 34(1):71-82. PubMed ID: 31781991
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Energy-Scaled Debye-Hückel Theory for the Electrostatic Solvation Free Energy in Size-Asymmetric Electrolyte Solutions.
    Xiao T; Zhou Y; Li B
    J Phys Chem B; 2024 Feb; 128(4):1029-1039. PubMed ID: 38235680
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Efficient Computation of the Total Solvation Energy of Small Molecules via the R6 Generalized Born Model.
    Aguilar B; Onufriev AV
    J Chem Theory Comput; 2012 Jul; 8(7):2404-11. PubMed ID: 26588972
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton.
    Kelly CP; Cramer CJ; Truhlar DG
    J Phys Chem B; 2006 Aug; 110(32):16066-81. PubMed ID: 16898764
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Alchemical prediction of hydration free energies for SAMPL.
    Mobley DL; Liu S; Cerutti DS; Swope WC; Rice JE
    J Comput Aided Mol Des; 2012 May; 26(5):551-62. PubMed ID: 22198475
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
    Beckstein O; Fourrier A; Iorga BI
    J Comput Aided Mol Des; 2014 Mar; 28(3):265-76. PubMed ID: 24557853
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration.
    Shirts MR; Pande VS
    J Chem Phys; 2005 Apr; 122(14):144107. PubMed ID: 15847516
    [TBL] [Abstract][Full Text] [Related]  

  • 32. On the design of experiments for determining ternary mixture free energies from static light scattering data using a nonlinear partial differential equation.
    Wahle CW; Ross DS; Thurston GM
    J Chem Phys; 2012 Jul; 137(3):034201. PubMed ID: 22830693
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method.
    Sun Y; He X; Hou T; Cai L; Man VH; Wang J
    J Comput Chem; 2023 May; 44(14):1334-1346. PubMed ID: 36807356
    [TBL] [Abstract][Full Text] [Related]  

  • 34. On the simulated scaling based free energy simulations: Adaptive optimization of the scaling parameter intervals.
    Zheng L; Yang W
    J Chem Phys; 2008 Sep; 129(12):124107. PubMed ID: 19045006
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Comparison of two simulation methods to compute solvation free energies and partition coefficients.
    Yang L; Ahmed A; Sandler SI
    J Comput Chem; 2013 Feb; 34(4):284-93. PubMed ID: 23109246
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energies.
    Deng N; Zhang BW; Levy RM
    J Chem Theory Comput; 2015 Jun; 11(6):2868-78. PubMed ID: 26236174
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic Molecules.
    Vassetti D; Pagliai M; Procacci P
    J Chem Theory Comput; 2019 Mar; 15(3):1983-1995. PubMed ID: 30694667
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Precision and computational efficiency of nonequilibrium alchemical methods for computing free energies of solvation. II. Unidirectional estimates.
    Procacci P
    J Chem Phys; 2019 Oct; 151(14):144115. PubMed ID: 31615230
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Absolute free-energy calculations of liquids using a harmonic reference state.
    Tyka MD; Sessions RB; Clarke AR
    J Phys Chem B; 2007 Aug; 111(32):9571-80. PubMed ID: 17655215
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Lambda-dynamics free energy simulation methods.
    Knight JL; Brooks CL
    J Comput Chem; 2009 Aug; 30(11):1692-700. PubMed ID: 19421993
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 7.