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Journal Abstract Search

207 related items for PubMed ID: 23289945

  • 1. The application of quantum mechanics in structure-based drug design.
    Mucs D, Bryce RA.
    Expert Opin Drug Discov; 2013 Mar; 8(3):263-76. PubMed ID: 23289945
    [Abstract] [Full Text] [Related]

  • 2. Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.
    Bryce RA.
    Future Med Chem; 2011 Apr; 3(6):683-98. PubMed ID: 21554075
    [Abstract] [Full Text] [Related]

  • 3. The role of quantum mechanics in structure-based drug design.
    Raha K, Peters MB, Wang B, Yu N, Wollacott AM, Westerhoff LM, Merz KM.
    Drug Discov Today; 2007 Sep; 12(17-18):725-31. PubMed ID: 17826685
    [Abstract] [Full Text] [Related]

  • 4. Physics-based methods for studying protein-ligand interactions.
    Huang N, Jacobson MP.
    Curr Opin Drug Discov Devel; 2007 May; 10(3):325-31. PubMed ID: 17554859
    [Abstract] [Full Text] [Related]

  • 5. Quantum mechanics in structure-based drug design.
    Peters MB, Raha K, Merz KM.
    Curr Opin Drug Discov Devel; 2006 May; 9(3):370-9. PubMed ID: 16729734
    [Abstract] [Full Text] [Related]

  • 6. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J.
    J Phys Condens Matter; 2008 Feb 13; 20(6):060301. PubMed ID: 21693862
    [Abstract] [Full Text] [Related]

  • 7. Protein/ligand binding free energies calculated with quantum mechanics/molecular mechanics.
    Gräter F, Schwarzl SM, Dejaegere A, Fischer S, Smith JC.
    J Phys Chem B; 2005 May 26; 109(20):10474-83. PubMed ID: 16852269
    [Abstract] [Full Text] [Related]

  • 8. Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology.
    van der Kamp MW, Mulholland AJ.
    Biochemistry; 2013 Apr 23; 52(16):2708-28. PubMed ID: 23557014
    [Abstract] [Full Text] [Related]

  • 9. First-principles modeling of biological systems and structure-based drug-design.
    Sgrignani J, Magistrato A.
    Curr Comput Aided Drug Des; 2013 Mar 23; 9(1):15-34. PubMed ID: 23106775
    [Abstract] [Full Text] [Related]

  • 10. Importance of molecular computer modeling in anticancer drug development.
    Geromichalos GD.
    J BUON; 2007 Sep 23; 12 Suppl 1():S101-18. PubMed ID: 17935268
    [Abstract] [Full Text] [Related]

  • 11. Simulation with quantum mechanics/molecular mechanics for drug discovery.
    Barbault F, Maurel F.
    Expert Opin Drug Discov; 2015 Oct 23; 10(10):1047-57. PubMed ID: 26289577
    [Abstract] [Full Text] [Related]

  • 12. QM Implementation in Drug Design: Does It Really Help?
    Liu J, He X.
    Methods Mol Biol; 2020 Oct 23; 2114():19-35. PubMed ID: 32016884
    [Abstract] [Full Text] [Related]

  • 13. QM methods in structure based design: utility in probing protein-ligand interactions.
    Gleeson MP, Hannongbua S, Gleeson D.
    J Mol Graph Model; 2010 Dec 23; 29(4):507-17. PubMed ID: 21075029
    [Abstract] [Full Text] [Related]

  • 14. QM/MM calculations in drug discovery: a useful method for studying binding phenomena?
    Gleeson MP, Gleeson D.
    J Chem Inf Model; 2009 Mar 23; 49(3):670-7. PubMed ID: 19434900
    [Abstract] [Full Text] [Related]

  • 15. Fluorine bonding--how does it work in protein-ligand interactions?
    Zhou P, Zou J, Tian F, Shang Z.
    J Chem Inf Model; 2009 Oct 23; 49(10):2344-55. PubMed ID: 19788294
    [Abstract] [Full Text] [Related]

  • 16. Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization.
    Crespo A, Rodriguez-Granillo A, Lim VT.
    Curr Top Med Chem; 2017 Oct 23; 17(23):2663-2680. PubMed ID: 28685695
    [Abstract] [Full Text] [Related]

  • 17. QM/MM approaches in medicinal chemistry research.
    Menikarachchi LC, Gascón JA.
    Curr Top Med Chem; 2010 Oct 23; 10(1):46-54. PubMed ID: 19929827
    [Abstract] [Full Text] [Related]

  • 18. Quantum mechanical effect in protein-ligand interaction.
    Jing YQ, Han KL.
    Expert Opin Drug Discov; 2010 Jan 23; 5(1):33-49. PubMed ID: 22823970
    [Abstract] [Full Text] [Related]

  • 19. What Next for Quantum Mechanics in Structure-Based Drug Discovery?
    Bryce RA.
    Methods Mol Biol; 2020 Jan 23; 2114():339-353. PubMed ID: 32016902
    [Abstract] [Full Text] [Related]

  • 20. Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QM/MM, and fragment-based de novo design: study of binding mode of diastereomer compounds.
    Caballero J, Alzate-Morales JH, Vergara-Jaque A.
    J Chem Inf Model; 2011 Nov 28; 51(11):2920-31. PubMed ID: 22011048
    [Abstract] [Full Text] [Related]

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