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Quantum mechanics-based properties for 3D-QSAR.
El Kerdawy A, Güssregen S, Matter H, Hennemann M, Clark T. El Kerdawy A, et al. J Chem Inf Model. 2013 Jun 24;53(6):1486-502. doi: 10.1021/ci400181b. Epub 2013 Jun 5. J Chem Inf Model. 2013. PMID: 23692495
Conformation-dependent QSPR models: logPOW.
Muehlbacher M, El Kerdawy A, Kramer C, Hudson B, Clark T. Muehlbacher M, et al. Among authors: el kerdawy a. J Chem Inf Model. 2011 Sep 26;51(9):2408-16. doi: 10.1021/ci200276v. Epub 2011 Aug 29. J Chem Inf Model. 2011. PMID: 21842864
Quantum-mechanics-based molecular interaction fields for 3D-QSAR.
Elkerdawy A, Güssregen S, Matter H, Hennemann M, Clark T. Elkerdawy A, et al. J Cheminform. 2014 Mar 11;6(Suppl 1):O10. doi: 10.1186/1758-2946-6-S1-O10. eCollection 2014 Mar. J Cheminform. 2014. PMID: 24765108 Free PMC article. No abstract available.
Directional Noncovalent Interactions: Repulsion and Dispersion.
El Kerdawy A, Murray JS, Politzer P, Bleiziffer P, Heßelmann A, Görling A, Clark T. El Kerdawy A, et al. J Chem Theory Comput. 2013 May 14;9(5):2264-75. doi: 10.1021/ct400185f. Epub 2013 Apr 24. J Chem Theory Comput. 2013. PMID: 26583720
60 results