Alex D. MacKerell
University of Maryland, Baltimore
6 Papers
77 Citations
Alex D. MacKerell is an academic researcher from University of Maryland, Baltimore. The author has contributed to research in topics: Pore-forming toxin & Chemistry. The author has an hindex of 4, co-authored 6 publications.
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Papers
•Book
Computational Biochemistry And Biophysics
Oren M. Becker,Alex D. MacKerell,Benoît Roux,Masakatsu Watanabe +3 more
- 01 Jan 2016
TL;DR: This work describes the development and application of the RISM-SCF/MCSCF approach for the chemical processes in solutions nucleic acids simulations membrane simulations, and the design and design of computer-aided drug design.
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In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction.
Paul T. Wilder,Thomas H. Charpentier,Melissa A. Liriano,Kira Gianni,Kristen M. Varney,Edwin Pozharski,Andrew Coop,Eric A. Toth,Alex D. MacKerell,David J. Weber +9 more
- 07 Jul 2010
TL;DR: In this article, an automated and sensitive fluorescence polarization competition assay (FPCA) was developed and optimized to screen rapidly for lead compounds that bind Ca2+-loaded S100B and inhibit S 100B target complex formation.
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In Vitro Screening and Structural Characterization of Inhibitors of the S100b-P53 Interaction
Paul T. Wilder,Thomas H. Charpentier,Liriano,Kira Gianni,Kristen M. Varney,E. Pozharski,Andrew Coop,Eric A. Toth,Alex D. MacKerell,David J. Weber +9 more
- 30 Jul 2013
TL;DR: The use of high-throughput FPCA to facilitate the identification of compounds that inhibit S100B is validated and will be the subject of future optimization studies with the ultimate goal of developing a drug with therapeutic activity for the treatment of malignant melanoma and/or other cancers with elevated S 100B.
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Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography.
Michael C. Cavalier,Zephan Melville,E. Aligholizadeh,E.P. Raman,Wenbo Yu,Lei Fang,Milad J. Alasady,Adam D. Pierce,Paul T. Wilder,Alex D. MacKerell,David J. Weber +10 more
TL;DR: Computational and X-ray crystallographic studies of two S100B-SBiX complexes reveal novel protein-inhibitor interactions which can be used in future drug-design studies to improve SBiX affinity and specificity, and apomorphine hydrochloride showed S 100B-dependent killing in melanoma cell assays, although the efficacy exceeds its affinity for S100 B and implicates possible off-target contributions.
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