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Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.
J Comput Chem. 2017 Sep 30;38(25):2171-2185. doi: 10.1002/jcc.24866. Epub 2017 Jul 24.
J Comput Chem. 2017.
PMID: 28736893
Free PMC article.
Design, Synthesis, Dynamic Docking, Biochemical Characterization, and in Vivo Pharmacokinetics Studies of Novel Topoisomerase II Poisons with Promising Antiproliferative Activity.
Arencibia JM, Brindani N, Franco-Ulloa S, Nigro M, Kuriappan JA, Ottonello G, Bertozzi SM, Summa M, Girotto S, Bertorelli R, Armirotti A, De Vivo M.
Arencibia JM, et al. Among authors: kuriappan ja.
J Med Chem. 2020 Apr 9;63(7):3508-3521. doi: 10.1021/acs.jmedchem.9b01760. Epub 2020 Mar 30.
J Med Chem. 2020.
PMID: 32196342
Free PMC article.
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Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules.
Vuong VQ, Akkarapattiakal Kuriappan J, Kubillus M, Kranz JJ, Mast T, Niehaus TA, Irle S, Elstner M.
Vuong VQ, et al. Among authors: akkarapattiakal kuriappan j.
J Chem Theory Comput. 2018 Jan 9;14(1):115-125. doi: 10.1021/acs.jctc.7b00947. Epub 2017 Dec 27.
J Chem Theory Comput. 2018.
PMID: 29232515
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