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Page 1
Molecular mechanics.
Vanommeslaeghe K, Guvench O, MacKerell AD Jr. Vanommeslaeghe K, et al. Curr Pharm Des. 2014;20(20):3281-92. doi: 10.2174/13816128113199990600. Curr Pharm Des. 2014. PMID: 23947650 Free PMC article. Review.
Force Fields for Small Molecules.
Lin FY, MacKerell AD Jr. Lin FY, et al. Methods Mol Biol. 2019;2022:21-54. doi: 10.1007/978-1-4939-9608-7_2. Methods Mol Biol. 2019. PMID: 31396898 Free PMC article.
Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations.
Cavalier MC, Ansari MI, Pierce AD, Wilder PT, McKnight LE, Raman EP, Neau DB, Bezawada P, Alasady MJ, Charpentier TH, Varney KM, Toth EA, MacKerell AD Jr, Coop A, Weber DJ. Cavalier MC, et al. J Med Chem. 2016 Jan 28;59(2):592-608. doi: 10.1021/acs.jmedchem.5b01369. Epub 2016 Jan 13. J Med Chem. 2016. PMID: 26727270 Free PMC article.
Desmethyl macrolides: synthesis and evaluation of 4-desmethyl telithromycin.
Glassford I, Lee M, Wagh B, Velvadapu V, Paul T, Sandelin G, DeBrosse C, Klepacki D, Small MC, MacKerell AD Jr, Andrade RB. Glassford I, et al. ACS Med Chem Lett. 2014 Jul 16;5(9):1021-6. doi: 10.1021/ml5002097. eCollection 2014 Sep 11. ACS Med Chem Lett. 2014. PMID: 25221660 Free PMC article.
95 results