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Enhancing reproducibility for computational methods.
Stodden V, McNutt M, Bailey DH, Deelman E, Gil Y, Hanson B, Heroux MA, Ioannidis JP, Taufer M. Stodden V, et al. Among authors: taufer m. Science. 2016 Dec 9;354(6317):1240-1241. doi: 10.1126/science.aah6168. Science. 2016. PMID: 27940837 No abstract available.
Evaluation of several two-step scoring functions based on linear interaction energy, effective ligand size, and empirical pair potentials for prediction of protein-ligand binding geometry and free energy.
Rahaman O, Estrada TP, Doren DJ, Taufer M, Brooks CL 3rd, Armen RS. Rahaman O, et al. Among authors: taufer m. J Chem Inf Model. 2011 Sep 26;51(9):2047-65. doi: 10.1021/ci1003009. Epub 2011 Jun 6. J Chem Inf Model. 2011. PMID: 21644546 Free PMC article.
In situ data analytics and indexing of protein trajectories.
Johnston T, Zhang B, Liwo A, Crivelli S, Taufer M. Johnston T, et al. Among authors: taufer m. J Comput Chem. 2017 Jun 15;38(16):1419-1430. doi: 10.1002/jcc.24729. Epub 2017 Jan 17. J Comput Chem. 2017. PMID: 28093787
39 results