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Macrocycle conformational sampling with MacroModel.
Watts KS, Dalal P, Tebben AJ, Cheney DL, Shelley JC. Watts KS, et al. J Chem Inf Model. 2014 Oct 27;54(10):2680-96. doi: 10.1021/ci5001696. Epub 2014 Oct 6. J Chem Inf Model. 2014. PMID: 25233464
Structure-based identification and neutralization mechanism of tyrosine sulfate mimetics that inhibit HIV-1 entry.
Acharya P, Dogo-Isonagie C, LaLonde JM, Lam SN, Leslie GJ, Louder MK, Frye LL, Debnath AK, Greenwood JR, Luongo TS, Martin L, Watts KS, Hoxie JA, Mascola JR, Bewley CA, Kwong PD. Acharya P, et al. Among authors: watts ks. ACS Chem Biol. 2011 Oct 21;6(10):1069-77. doi: 10.1021/cb200068b. Epub 2011 Aug 5. ACS Chem Biol. 2011. PMID: 21793507 Free PMC article.