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 *

133 related articles for article (PubMed ID: 30500197)

  • 1. New Hybrid Method for the Calculation of the Solvation Free Energy of Small Molecules in Aqueous Solutions.
    Wu W; Kieffer J
    J Chem Theory Comput; 2019 Jan; 15(1):371-381. PubMed ID: 30500197
    [TBL] [Abstract][Full Text] [Related]  

  • 2. SM6:  A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters.
    Kelly CP; Cramer CJ; Truhlar DG
    J Chem Theory Comput; 2005 Nov; 1(6):1133-52. PubMed ID: 26631657
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Accuracy of the microsolvation-continuum approach in computing the pK(a) and the free energies of formation of phosphate species in aqueous solution.
    Tang E; Di Tommaso D; de Leeuw NH
    Phys Chem Chem Phys; 2010 Nov; 12(41):13804-15. PubMed ID: 20862433
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Single-ion solvation free energy: A new cluster-continuum approach based on the cluster expansion method.
    Rufino VC; Pliego JR
    Phys Chem Chem Phys; 2021 Dec; 23(47):26902-26910. PubMed ID: 34825676
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding.
    Katkova EV; Onufriev AV; Aguilar B; Sulimov VB
    J Mol Graph Model; 2017 Mar; 72():70-80. PubMed ID: 28064081
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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; 113(18):6378-96. PubMed ID: 19366259
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Calculation of solvation free energies of charged solutes using mixed cluster/continuum models.
    Bryantsev VS; Diallo MS; Goddard WA
    J Phys Chem B; 2008 Aug; 112(32):9709-19. PubMed ID: 18646800
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model.
    Shivakumar D; Deng Y; Roux B
    J Chem Theory Comput; 2009 Apr; 5(4):919-30. PubMed ID: 26609601
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants.
    Kelly CP; Cramer CJ; Truhlar DG
    J Phys Chem A; 2006 Feb; 110(7):2493-9. PubMed ID: 16480309
    [TBL] [Abstract][Full Text] [Related]  

  • 10. 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; 32(4):399-413. PubMed ID: 9726412
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Methods To Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous p
    Xu L; Coote ML
    J Phys Chem A; 2019 Aug; 123(34):7430-7438. PubMed ID: 31382743
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges.
    Marenich AV; Olson RM; Kelly CP; Cramer CJ; Truhlar DG
    J Chem Theory Comput; 2007 Nov; 3(6):2011-33. PubMed ID: 26636198
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?
    Ho J
    Phys Chem Chem Phys; 2015 Jan; 17(4):2859-68. PubMed ID: 25503399
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration.
    Genheden S; Mikulskis P; Hu L; Kongsted J; Söderhjelm P; Ryde U
    J Am Chem Soc; 2011 Aug; 133(33):13081-92. PubMed ID: 21728337
    [TBL] [Abstract][Full Text] [Related]  

  • 15. 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]  

  • 16. Dynamical discrete/continuum linear response shells theory of solvation: convergence test for NH4+ and OH- ions in water solution using DFT and DFTB methods.
    de Lima GF; Duarte HA; Pliego JR
    J Phys Chem B; 2010 Dec; 114(48):15941-7. PubMed ID: 21077689
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Improved Efficiency of Replica Exchange Simulations through Use of a Hybrid Explicit/Implicit Solvation Model.
    Okur A; Wickstrom L; Layten M; Geney R; Song K; Hornak V; Simmerling C
    J Chem Theory Comput; 2006 Mar; 2(2):420-33. PubMed ID: 26626529
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell.
    Liu J; Kelly CP; Goren AC; Marenich AV; Cramer CJ; Truhlar DG; Zhan CG
    J Chem Theory Comput; 2010 Mar; 6(4):1109-1117. PubMed ID: 20419072
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Ambiguities in solvation free energies from cluster-continuum quasichemical theory: lithium cation in protic and aprotic solvents.
    Itkis D; Cavallo L; Yashina LV; Minenkov Y
    Phys Chem Chem Phys; 2021 Aug; 23(30):16077-16088. PubMed ID: 34291782
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale.
    Carvalho NF; Pliego JR
    Phys Chem Chem Phys; 2015 Oct; 17(40):26745-55. PubMed ID: 26395146
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.