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Haloci lab

@halocilab.bsky.social
10 followers 15 following 6 posts

Drug Disocery Lab

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Haloci lab @halocilab.bsky.social · 08/03/2025
Big news! On March 7, we officially launched ComChemLab—bringing together top minds, solid guidelines, and a shared vision. Here’s to innovation Ad Maiora et Pro Bono Humanitatis! Let’s make it happen! 👏👏
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Haloci lab @halocilab.bsky.social · 27/02/2025
Breaking Boundaries! Mazurek et al., 2021 reported only one 4 μs MD on a cyclodextrin. In halocilab, we just passed the Q limit 🛑🌀 4.4 μs MD on a cyclodextrin/small molecule complex—done. "To boldly go where no one has gone before." #MolecularDynamics #Cyclodextrins #Halocilab
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Haloci lab @halocilab.bsky.social · 20/02/2025
Rocking & Rolling with cyclodextrins @halocilab.bsky.social. The group is turning up the heat in six long MD run in under 5 days. Stay tuned for more
Long MD simulations of inclusion systems under way in our group.

If you want to know more or collaborate contact us.
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Reposted by Haloci lab
feedbot.unronritaro.net @feedbot.unronritaro.net · 27/08/2024
Better Molecules, Faster: NVIDIA NIM Agent Blueprint Redefines Hit Identification With Generative AI-Based Virtual Screening | NVIDIA Blog
blogs.nvidia.com
Better Molecules, Faster: NVIDIA NIM Agent Blueprint Redefines Hit Identification With Generative AI-Based Virtual Screening
The NVIDIA NIM Agent Blueprint for generative AI-based virtual screening will help reduce the time and cost of developing life-saving drugs.
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Reposted by Haloci lab
IUCrJ @iucrj.iucr.org · 18/01/2025
Liqing Huang et al.: Novel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening #HSP90 #FragmentBasedDrugDiscoveryFBDD ... #IUCr journals.iucr.org/paper?S2052252524…
journals.iucr.org
Novel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening
In this first instance of crystallographic fragment screening completed by the crystallographic fragment-screening platform of the Shanghai Synchrotron Radiation Facility (SSRF) in China, 800 fragments were screened and 91 compounds were identified to bind at eight different sites.
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Haloci lab @halocilab.bsky.social · 04/02/2025
We are excited to announce that our brand-new LinuxVixion workstation is on its way to our lab! 🚀 We are greatful to Albanain-American Development Found and READ for founding. Stay tuned as we put it through its paces!
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