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Journal Abstract Search


207 related items for PubMed ID: 23289945

  • 21. Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry.
    Fu Z, Li X, Merz KM.
    J Comput Chem; 2011 Sep; 32(12):2587-97. PubMed ID: 21598285
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  • 22. Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Simulation: A Tool for Structure-Based Drug Design and Discovery.
    Kulkarni PU, Shah H, Vyas VK.
    Mini Rev Med Chem; 2022 Sep; 22(8):1096-1107. PubMed ID: 34620049
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  • 24. Using quantum mechanical approaches to study biological systems.
    Merz KM.
    Acc Chem Res; 2014 Sep 16; 47(9):2804-11. PubMed ID: 25099338
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  • 25. Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations.
    Sgrignani J, Bonaccini C, Grazioso G, Chioccioli M, Cavalli A, Gratteri P.
    J Comput Chem; 2009 Nov 30; 30(15):2443-54. PubMed ID: 19360794
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  • 27. QM/MM methods for biomolecular systems.
    Senn HM, Thiel W.
    Angew Chem Int Ed Engl; 2009 Nov 30; 48(7):1198-229. PubMed ID: 19173328
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  • 29. Advances in visual representation of molecular potentials.
    Du QS, Huang RB, Chou KC.
    Expert Opin Drug Discov; 2010 Jun 30; 5(6):513-27. PubMed ID: 22823164
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