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 *

177 related articles for article (PubMed ID: 14698885)

  • 1. QSPR models for various physical properties of carbohydrates based on molecular mechanics and quantum chemical calculations.
    Dyekjaer JD; Jónsdóttir SO
    Carbohydr Res; 2004 Jan; 339(2):269-80. PubMed ID: 14698885
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Chain melting temperature estimation for phosphatidyl cholines by quantum mechanically derived quantitative structure property relationships.
    Holder AJ; Yourtee DM; White DA; Glaros AG; Smith R
    J Comput Aided Mol Des; 2003; 17(2-4):223-30. PubMed ID: 13677488
    [TBL] [Abstract][Full Text] [Related]  

  • 3. QSPR models based on molecular mechanics and quantum chemical calculations. 1. Construction of Boltzmann-averaged descriptors for alkanes, alcohols, diols, ethers and cyclic compounds.
    Dyekjaer J; Rasmussen K; Jónsdóttir S
    J Mol Model; 2002 Sep; 8(9):277-89. PubMed ID: 12415333
    [TBL] [Abstract][Full Text] [Related]  

  • 4. General theory for multiple input-output perturbations in complex molecular systems. 1. Linear QSPR electronegativity models in physical, organic, and medicinal chemistry.
    González-Díaz H; Arrasate S; Gómez-SanJuan A; Sotomayor N; Lete E; Besada-Porto L; Ruso JM
    Curr Top Med Chem; 2013; 13(14):1713-41. PubMed ID: 23889050
    [TBL] [Abstract][Full Text] [Related]  

  • 5. How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?
    Geidl S; Svobodová Vařeková R; Bendová V; Petrusek L; Ionescu CM; Jurka Z; Abagyan R; Koča J
    J Chem Inf Model; 2015 Jun; 55(6):1088-97. PubMed ID: 26010215
    [TBL] [Abstract][Full Text] [Related]  

  • 6. e-Quantum chemistry free resources.
    Marchand-Geneste N; Carpy AJ
    SAR QSAR Environ Res; 2004 Feb; 15(1):43-54. PubMed ID: 15113068
    [TBL] [Abstract][Full Text] [Related]  

  • 7. A quantum mechanical quantitative structure-property relationship study of the melting point of a variety of organosilicons.
    Liu Y; Holder AJ
    J Mol Graph Model; 2011 Nov; 31():57-64. PubMed ID: 21930406
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Solution behavior of methyl beta-xylobioside: conformational flexibility revealed by n.m.r. measurements and theoretical calculations.
    Hricovíni M; Tvaroska I; Hirsch J
    Carbohydr Res; 1990 May; 198(2):193-203. PubMed ID: 2379185
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Prediction of the melting points of fatty acids from computed molecular descriptors: a quantitative structure-property relationship study.
    Guendouzi A; Mekelleche SM
    Chem Phys Lipids; 2012 Jan; 165(1):1-6. PubMed ID: 22008630
    [TBL] [Abstract][Full Text] [Related]  

  • 10. QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors.
    Kapusta K; Sizochenko N; Karabulut S; Okovytyy S; Voronkov E; Leszczynski J
    J Mol Model; 2018 Feb; 24(3):59. PubMed ID: 29455382
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides.
    Prana V; Rotureau P; André D; Fayet G; Adamo C
    Mol Inform; 2017 Oct; 36(10):. PubMed ID: 28402598
    [TBL] [Abstract][Full Text] [Related]  

  • 12. QSPRs for Molecular Diffusion Coefficients in Polymeric Passive Samplers: A Comparison of Simple Molecular and Quantum-mechanical Sigma-moment Descriptors.
    Lampic AM; Mackay D; Parnis JM
    Mol Inform; 2019 Aug; 38(8-9):e1800110. PubMed ID: 31063260
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Quantitative structure-property relationships generated with optimizable even/odd Wiener polynomial descriptors.
    Ivanciuc O; Ivanciuc T; Klein DJ
    SAR QSAR Environ Res; 2001; 12(1-2):1-16. PubMed ID: 11697050
    [TBL] [Abstract][Full Text] [Related]  

  • 14. On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations.
    Fayet G; Rotureau P; Joubert L; Adamo C
    J Hazard Mater; 2009 Nov; 171(1-3):845-50. PubMed ID: 19616889
    [TBL] [Abstract][Full Text] [Related]  

  • 15. QSPR correlation of melting point for drug compounds based on different sources of molecular descriptors.
    Modarresi H; Dearden JC; Modarress H
    J Chem Inf Model; 2006; 46(2):930-6. PubMed ID: 16563024
    [TBL] [Abstract][Full Text] [Related]  

  • 16. QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors.
    Fayet G; Rotureau P; Joubert L; Adamo C
    J Mol Model; 2010 Apr; 16(4):805-12. PubMed ID: 20049498
    [TBL] [Abstract][Full Text] [Related]  

  • 17. QSPR prediction of physico-chemical properties for REACH.
    Dearden JC; Rotureau P; Fayet G
    SAR QSAR Environ Res; 2013; 24(4):279-318. PubMed ID: 23521394
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Notes on quantitative structure-properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution.
    Carbó-Dorca R; Gallegos A; Sánchez AJ
    J Comput Chem; 2009 May; 30(7):1146-59. PubMed ID: 18942738
    [TBL] [Abstract][Full Text] [Related]  

  • 19. [Computation techniques in the conformational analysis of carbohydrates].
    Gebst AG; Grachev AA; Shashkov AS; Nifant'ev NE
    Bioorg Khim; 2007; 33(1):28-43. PubMed ID: 17375657
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Predicting pK(a) values of substituted phenols from atomic charges: comparison of different quantum mechanical methods and charge distribution schemes.
    Svobodová Vareková R; Geidl S; Ionescu CM; Skrehota O; Kudera M; Sehnal D; Bouchal T; Abagyan R; Huber HJ; Koca J
    J Chem Inf Model; 2011 Aug; 51(8):1795-806. PubMed ID: 21761919
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.