Assessing TEM, CTX-M, and KPC2 With Molecular Docking and Molecular Dynamic Simulation | Everyday Is A School Day 🧬 Testing beta-lactamase resistance with AlphaFold + DiffDock + GROMACS! Watch clavulanic acid bind TEM-5, CTX-M-15, KPC-2, and get rejected by TEM-30. Simulation confirms biology! 🔬💊

🧬 Testing beta-lactamase resistance with AlphaFold + DiffDock + GROMACS! Watch clavulanic acid bind TEM-5, CTX-M-15, KPC-2, and get rejected by TEM-30. Simulation confirms biology! 🔬💊 #gromacs #diffdock #chimerax #moleculardynamic #alphafold

A young researcher’s perspective on the #DiffDock discussion between @gcorso.bsky.social and @prof-ajay-jain.bsky.social:

Honestly, I’m feeling both thrilled and a little lost. As someone new to the field, I can’t help but reflect on what this means for the future of docking and AI/ML in science.

Deep-Learning Based Docking Methods: Fair Comparisons to Conventional Docking Workflows #molecularmodeling #docking #deeplearning #diffdock #benchmark

Use DiffDock as web application #DiffDock #cheminformatics #memo As many readers know that DiffDock is one of the famous Deep Learning based docking program which use diffusion model. It was published 2022 at arxiv and code is disclosed on github. Recenlty I found ...

Use DiffDock as web application #DiffDock #cheminformatics #memo iwatobipen.wordpress.com/2024/08/24/u...