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! 👏👏

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

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

Better Molecules, Faster: NVIDIA NIM Agent Blueprint Redefines Hit Identification With Generative AI-Based Virtual Screening | NVIDIA Blog

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.

blogs.nvidia.com

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

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.

journals.iucr.org

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!