Happy Halloween from the Voelz Lab!
FAH Consortium Meeting 2019 in St. Louis
Members of the Voelz lab met for a one-day Folding@home Consortium meeting at Washington University in St. Louis. The meeting focused on the science currently being performed on Folding@home, training new consortium members, and thinking ahead toward future technical capabilities, as well as user engagement and outreach.
Many thanks go to Joseph Coffland (Cauldron Development), Justin Porter (Bowman group) and Rafal Wiewiora (Chodera group) for giving insightful demos, and Greg Bowman for hosting such a productive event!
Voelz receives a 2019 Distinguished Teaching Award
Temple’s College of Science and Technology (CST) recently announced their 2019 Distinguished Faculty Award recipients, and Prof. Voelz was among the recipients.
CST congratulates the 2019 Distinguished Faculty Award recipients:
Italia-Eire Foundation Distinguished Teacher of the Year (Funded by Joseph C. Allegra, BA ’70, Chem, CST Board of Visitors)
Amy Freestone
Associate Professor, Biology
William Caldwell Memorial Distinguished Teaching Award (Funded by Seda Tarzian, BA ’48, Bio, CST Board of Visitors)
Vincent Voelz
Associate Professor, Chemistry
Dean’s Distinguished Teaching Award (Funded by Barry Arkles, BA ’70, PhD ’76, Chem, CST Board of Visitors)
Meredith Hegg
Assistant Professor of Instruction, Mathematics
Dean’s Distinguished Teaching Award (Funded by Barry Arkles)
Athanasia Polychronopoulou
Assistant Professor of Instruction, CIS
Dean’s Distinguished Teaching Award (Funded by Barry Arkles)
Robert-André Rarig
Assistant Professor of Instruction, Chemistry
Dean’s Distinguished Excellence in Mentoring Award
Daniele Ramella
Assistant Professor of Instruction, Chemistry
Dean’s Distinguished Award for Excellence in Research
John Perdew
Laura H. Carnell Professor of Physics and Chemistry
Eigenspikers smash the Volleytines in another huge win
In a two-game rout, the Eigenspikers made short work of the Volleytines, earning them their second victory in so many weeks. Congrats to the whole team for a memorable victory!
Summer Workshop on Computing and Statistics
From June 3-14, Temple’s College of Science and Technology (CST) is hosting a two-week (~4 hours a day, 5 days a week) workshop on computing and statistics, designed to orient graduate students (and advanced undergraduates) on professional scientific computing and statistical reasoning. Organizers of the workshop are Prof. Matthew Newby (Physics), Prof. Vincent Voelz (Chemistry), and Prof. Adrienn Ruzsinszky (Physics).
Congrats to Hongbin on a successful PhD defense!
Hongbin Wan successfully defended his thesis, “Efficient Sampling of Protein Conformational Dynamics and Prediction of Mutation Effects”, on April 23. Congrats Hongbin!
Applying BICePs and MSMs to understand the action of a macrolide antibiotic
| In new collaborative work with the Andrade, Leimkuhler Grimes, Dunman and Valentine groups, we have brought our cutting-edge computational methods to bear on the problem of understanding the effects of the macrolide antibiotic albocycline on Staphylococcus aureus, bacteria attributed as a major source of antibiotic resistance. Based on initial characterizations of albocycline, which suggested a mechanism in which the molecule targets inhibits of peptidoglycan biosynthesis of the bacterial cell wall, our manuscript explores the inhibition of an enzyme called MurA by albocycline. Experimental studies from the Grimes group showed that albocycline inhibits MurA. To model the interaction between albocycline MurA, we used our BICePs algorithm to combine QM/REMD modeling and NMR restraints to determine the likely structure of albocycline in solution. We then performed distributed simulations of the MurA enzyme on Folding@home, generating a large collection of receptor conformations that we could use to homology-model related enzymes and perform computational docking. Intriguingly, the ensemble-docking studies correctly predicted the relative affinities of albocycline to S. aureus MurA, S. aureus MurZ and E. coli MurA. However, we also find the albocycline is a more potent antibiotic than can be explained by its affinity for MurA alone, suggesting another target, which may be discovered by future screening of resistance mutants. To learn more, check out our full paper in Bioorganic & Medicinal Chemistry:Elucidating the inhibition of peptidoglycan biosynthesis in Staphylococcus aureus by albocycline, a macrolactone isolated from Streptomyces maizeus. Liang, Hai; Zhou, Guangfeng; Ge, Yunhui; D’Ambrosio, Elizabeth; Eidem, Tess; Blanchard, Catlyn; Louka, Cindy; Chatare, Vijay; Dunman, Paul; Valentine, Ann; Voelz, Vincent; Grimes, Catherine; Andrade, Rodrigo, Accepted, Bioorganic & Medicinal Chemistry (2018). doi:10.1016/j.bmc.2018.05.017 |
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