Effect of polarization on HIV-1protease and fluoro-substituted inhibitors binding energies by large scale molecular dynamics simulations
Author:
Publisher
Springer Science and Business Media LLC
Subject
Multidisciplinary
Link
http://www.nature.com/articles/srep42223.pdf
Reference67 articles.
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3. Hornak, V. & Simmerling, C. Targeting structural flexibility in HIV-1 protease inhibitor binding. Drug Discov. Today 12, 132–138 (2007).
4. Hornak, V., Okur, A., Rizzo, R. C. & Simmerling, C. HIV-1 protease flaps spontaneously open and reclose in molecular dynamics simulations. Proc. Natl. Acad. Sci. USA 103, 915–920 (2006).
5. Miller, M., Jaskolski, M., Rao, J. K. M., Leis, J. & Wlodawer, A. Crystal structure of a retroviral protease proves relationship to aspartic protease family. Nature 337, 576–579 (1989).
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