Technical Notes: March's software push includes updates to AlphaPulldown, AreTomo, Coot, CCP4, CryoLithe, DIALS, Doppio, Java, MPicker, OpenFreeEenergy, Open Force Field, qfit, SAMtools, Schrodinger, Scipion, and Xmipp.

More here: https://sbgrid.org/software/recent/archive/2026/03/

#SBGrid #Software #StructuralBiology

Our member tale for March features Andrés Palencia from the Institute for Advanced Biosciences, INSERM in Grenoble, France where his group is harnessing the matchmaking qualities of the LeuRS enzyme in efforts to advance a new class of drugs to tackle drug-resistant bacteria and parasites.

Read more here: https://medium.com/sbgrid-community-news/structure-guided-antibiotics-cc4718d658d8?postPublishedType=repub

#SBGridTales #StructuralBiology #Stayconnected

New protein-ligand complex prediction model: https://jgreener64.github.io/posts/technical_report/

The post even mentions conda and other best practices in computational science, check it out @khinsen

#StructuralBiology #AprilFoolsDay

⚛️ Can we design drugs that stabilize biomolecular interactions instead of blocking them?

🔗 In Silico Analysis of Potential Stabilizer Binding Sites at Protein–RNA Interfaces. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0016

📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj

#StructuralBiology #DrugDiscovery #ComputationalBiology #RNA #MolecularBiology #Bioinformatics #DrugDesign #SystemsBiology #MedicinalChemistry

🦴 Could a naturally occurring “biological lubricant” redefine how we treat joint health and gout?

🔗 Lubricin’s Mucin Domain Has Strong Polyproline Type II Helical Character. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0021

📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj

#StructuralBiology #ProteinScience #Biophysics #ComputationalBiology #Osteoarthritis #Glycoproteins #MolecularBiology

Here is a strong candidate for the coolest-looking #cryoEM structure of 2026! 🤩

Structural basis of supercoiling-induced CRISPR–Cas9 off-target activity

https://doi.org/10.1038/s41586-026-10255-7

#StructuralBiology

🦠 Could algorithms help us outpace evolving superbugs?

🔗 Antibacterial Drug Discovery: Deep Learning Successes and Challenges through the Structural Biology Lens. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0008

📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj

#AntibioticResistance #DrugDiscovery #ComputationalBiology #StructuralBiology #MachineLearning #Bioinformatics

Our new paper published in the Computational and Structural Biotechnology Journal explains how ligands binding the exact same IL1R1 site produce opposite outcomes.

We used MD simulations and CABS-flex to show how IL1 receptor antagonists block signaling despite binding the exact same site as agonists. Instead of a static blockade, antagonists actively disrupt distal D3 domain dynamics.

Read here: https://doi.org/10.34133/csbj.0017

#MolecularDynamics #Biophysics #StructuralBiology #Allostery