Computational Structural Biology

Biblio

Found 5 results

Filters: Author is Caflisch, A. and Keyword is West Nile virus [Clear All Filters]

2009

Ekonomiuk D., Caflisch A.. 2009. Activation of the West Nile virus NS3 protease: Molecular dynamics evidence for a conformational selection mechanism. Protein Science. 18(5):1003-1111.

Ekonomiuk D., Su X.-C., Ozawa K., Bodenreider C., Lim S.P, Yin Z., Keller T.H, Beer D., Patel V., Otting G. et al.. 2009. Discovery of a non-peptidic inhibitor of west nile virus NS3 protease by high-throughput docking. PLoS Neglected Tropical Diseases. 3(1):e356.

Ekonomiuk D., Su X.-C., Ozawa K., Bodenreider C., Lim S.P, Otting G., Huang D., Caflisch A.. 2009. Flaviviral protease inhibitors identified by fragment-based library docking into a structure generated by molecular dynamics. Journal of Medicinal Chemistry. 52(15):4860-4868.

Su X.-C., Ozawa K., Yagi H., Lim S.P, Wen D., Ekonomiuk D., Huang D., Keller T.H, Sonntag S., Caflisch A. et al.. 2009. NMR study of complexes between low molecular mass inhibitors and the West Nile virus NS2B-NS3 protease. FEBS Journal. 276(15):4244-4255.

2008

Zhou T., Huang D., Caflisch A.. 2008. Is quantum mechanics necessary for predicting binding free energy? Journal of Medicinal Chemistry. 51(14):4280-4288.

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