Exploring pip/tazo PTA for Pseudomonas using popPK simulation. Key finds: 30-min infusions fall short of 90% PTA at MIC 16; prolonged infusion helps, but neutropenic fever population sees the biggest drop in PTA. ~46% of susceptible PsA isolates carry blaOXA-2 — tazobactam matters more than I thought
🧪 Diving into PK/PD for the first time — simulating ceftriaxone with mrgsolve in R. Free drug levels were… surprisingly high? Even pushed it to q48h dosing out of curiosity and the results left me with more questions than answers 🤔📈
Learnt major carbapenemase genes (KPC, NDM, OXA) using NCBI isolate data and molecular dynamics. Includes gene frequency trends, co-resistance patterns, and MM/PBSA binding comparisons of avibactam with KPC vs NDM to illustrate mechanistic differences 🧬
🧬 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! 🔬💊
🧬 Explored molecular docking & MD simulations with penicillin binding to PBP2x — lots of stumbling through GROMACS but slowly piecing it together! 💊 Still much more to learn, but we’re getting there! 🔬