Haloci lab
@halocilab.bsky.social
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Drug Disocery Lab
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! 👏👏
10 months ago
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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
10 months ago
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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
10 months ago
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reposted by
Haloci lab
over 1 year ago
Better Molecules, Faster: NVIDIA NIM Agent Blueprint Redefines Hit Identification With Generative AI-Based Virtual Screening | NVIDIA Blog
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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.
https://blogs.nvidia.com/blog/nvidia-nim-agent-blueprint-virtual-screening/
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reposted by
Haloci lab
IUCrJ
12 months ago
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
https://journals.iucr.org/paper?S2052252524012247
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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.
https://journals.iucr.org/paper?S2052252524012247
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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!
11 months ago
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