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 *

168 related articles for article (PubMed ID: 33420644)

  • 21. SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.
    Luchko T; Blinov N; Limon GC; Joyce KP; Kovalenko A
    J Comput Aided Mol Des; 2016 Nov; 30(11):1115-1127. PubMed ID: 27585474
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Quantum Chemical Microsolvation by Automated Water Placement.
    Steiner M; Holzknecht T; Schauperl M; Podewitz M
    Molecules; 2021 Mar; 26(6):. PubMed ID: 33806731
    [TBL] [Abstract][Full Text] [Related]  

  • 23. The SAMPL6 challenge on predicting aqueous pK
    Tielker N; Eberlein L; Güssregen S; Kast SM
    J Comput Aided Mol Des; 2018 Oct; 32(10):1151-1163. PubMed ID: 30073500
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Molecular density functional theory: application to solvation and electron-transfer thermodynamics in polar solvents.
    Borgis D; Gendre L; Ramirez R
    J Phys Chem B; 2012 Mar; 116(8):2504-12. PubMed ID: 22268641
    [TBL] [Abstract][Full Text] [Related]  

  • 25. A new set of atomic radii for accurate estimation of solvation free energy by Poisson-Boltzmann solvent model.
    Yamagishi J; Okimoto N; Morimoto G; Taiji M
    J Comput Chem; 2014 Nov; 35(29):2132-9. PubMed ID: 25220475
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Halothane solvation in water and organic solvents from molecular simulations with new polarizable potential function.
    Subbotina JO; Johannes J; Lev B; Noskov SY
    J Phys Chem B; 2010 May; 114(19):6401-8. PubMed ID: 20411978
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Predicting hydration free energies of polychlorinated aromatic compounds from the SAMPL-3 data set with FiSH and LIE models.
    Sulea T; Purisima EO
    J Comput Aided Mol Des; 2012 May; 26(5):661-7. PubMed ID: 22190141
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Calculation of solvation free energies with DCOSMO-RS.
    Klamt A; Diedenhofen M
    J Phys Chem A; 2015 May; 119(21):5439-45. PubMed ID: 25635509
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4.
    König G; Pickard FC; Mei Y; Brooks BR
    J Comput Aided Mol Des; 2014 Mar; 28(3):245-57. PubMed ID: 24504703
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set.
    Klamt A; Eckert F; Reinisch J; Wichmann K
    J Comput Aided Mol Des; 2016 Nov; 30(11):959-967. PubMed ID: 27460058
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Prediction of octanol-water partition coefficients for the SAMPL6-[Formula: see text] molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields.
    Fan S; Iorga BI; Beckstein O
    J Comput Aided Mol Des; 2020 May; 34(5):543-560. PubMed ID: 31960254
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models.
    Kamerlin SC; Haranczyk M; Warshel A
    Chemphyschem; 2009 May; 10(7):1125-34. PubMed ID: 19301306
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Multiconformation, Density Functional Theory-Based pK
    Bochevarov AD; Watson MA; Greenwood JR; Philipp DM
    J Chem Theory Comput; 2016 Dec; 12(12):6001-6019. PubMed ID: 27951674
    [TBL] [Abstract][Full Text] [Related]  

  • 34. A refined, efficient mean solvation force model that includes the interior volume contribution.
    Allison JR; Boguslawski K; Fraternali F; van Gunsteren WF
    J Phys Chem B; 2011 Apr; 115(15):4547-57. PubMed ID: 21434626
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory.
    Roy D; Kovalenko A
    Int J Mol Sci; 2021 May; 22(10):. PubMed ID: 34064655
    [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. Calculating pKa values for substituted phenols and hydration energies for other compounds with the first-order Fuzzy-Border continuum solvation model.
    Sharma I; Kaminski GA
    J Comput Chem; 2012 Nov; 33(30):2388-99. PubMed ID: 22815192
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Implicit solvent methods for free energy estimation.
    Decherchi S; Masetti M; Vyalov I; Rocchia W
    Eur J Med Chem; 2015 Feb; 91():27-42. PubMed ID: 25193298
    [TBL] [Abstract][Full Text] [Related]  

  • 39. 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]  

  • 40. Computational investigation on microsolvation of the osmolyte glycine betaine [GB (H(2)O)(1-7)].
    Venkatesan S; Lee SL
    J Mol Model; 2012 Dec; 18(12):5017-28. PubMed ID: 22736222
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 9.