Huge welcome to my first PhD student, Farzin Sohraby, and to @Dheeraj58194038, who will visit my lab for a month. There will be a lot of cool #compchem happening in Berlin this month! UniSysCat - Cluster of Excellence TU Berlin 😁

Scientists from the IIMCB, Warsaw, Poland, led by Jan Brezovsky Ph.D., have recently published a paper entitled „Common Dynamic Determinants Govern Quorum Quenching Activity in N-Terminal Serine Hydrolases” in ACS Catalysis More: bit.ly/3GWSYWP

We have a postdoc position available. Come help us unveil how ligand transport affects enzymatic action through state-of-the-art MD simulations! euraxess.ec.europa.eu/jobs/809457 DM/mail for more info encouraged :) #postdoc #compchem #Bioinformatics Please RT!

Pls RT! I have one open PhD position in Berlin @unisyscat to model and simulate the effects of crowded cell-like environments over protein conformation and protein-ligand binding. Experience in MD simulations desired. Start on Jan 1st. Email me if you are interested! #compchem

Interested in protein 𝘁𝘂𝗻𝗻𝗲𝗹𝘀 𝗶𝗻 𝗹𝗼𝗻𝗴 𝗠𝗗 𝘀𝗶𝗺𝘂𝗹𝗮𝘁𝗶𝗼𝗻𝘀? If so, our recently published paper at Jan Brezovsky lab can help you. Our approach accelerates the process and reduces the hardware requirements. Detailed protocol at doi.org/10.1016/j.mex.…. 1/4

Check out the newest implementation released by Carlos Sequeiros-Borja in Jan Brezovsky lab! This approach will help you to use resources smarter, not harder👌! doi.org/10.1016/j.mex.… IMBB AMU Poznań IIMCB, Warsaw, Poland

This is also very neat way of keeping the details on all the tunnels calculated in each simulation snapshot without having a huge computing resources at your fingertips🖥️or considering just few of them or just in some snapshots! #compchem #protein doi.org/10.1016/j.mex.…

Check out our new preprint on improved protein packing and bio catalysis in harsh environments with Jan Brezovsky and Dibyendu Mondal. We proposed a strategy to protect mitochondrial cells from ROS-triggered apoptosis. biorxiv.org/content/10.110… #bioRxiv

Here tou can see molecular details on how hydrotropes can mobilize functional dynamics of cytochrome c at one hand while preserving functional dynamcis of the same at higher temperature. #compchem #biochemistry #Bioinformatics

Our manuscript about molecular mechanisms behind the unique selectivity of a plant ABCG46 transporter, which is so unlike the related multidrug pumps, has just found its home at CMLS: doi.org/10.1007/s00018… #compchem #Bioinformatics Springer Nature IMBB AMU Poznań IIMCB, Warsaw, Poland

I am pleased to announce that, together with Jan Brezovsky , we designed the first set of penicillin G acylase variants tuned to cleave signal molecules of different bacterial species. The full text can be found here: doi.org/10.1101/2023.0… IIMCB, Warsaw, Poland, IMBB AMU Poznań, Narodowe Centrum Nauki

It was a good time in Toulouse, France, to present my work on "Hydrotropic solvent effects on Cytochrome c dynamics and function" at #GGMM23 (for Young Modellers)

I'm pleased to share that our work together with Jan Brezovsky and Dibyendu Mondal is published in Green Chemistry Green Chemistry. Herein, we discussed the effects of co-hydrotropic solvents on the stability and activity of Cytochrome c. doi.org/10.1039/D3GC01…, IIMCB, Warsaw, Poland, IMBB AMU Poznań

Check out our new preprint with Bartłomiej Surpeta,PhD and Jan Brezovsky on knowledge infused seedings in high-throughput simulations for precise understanding of ligand transport and kinetics. IMBB AMU Poznań IIMCB, Warsaw, Poland

Congratulations 🎊

Suitability of Adenosine Derivatives in Improving the Activity and Stability of Cytochrome c under Stress: Insights into the Effect of Phosphate Groups | The Journal of Physical Chemistry B pubs.acs.org/doi/10.1021/ac…

Water traveling into unexpected reaches of empty voids in proteins. #Bioinformatics #Biochemistry

Happy to share our latest preprint in enzyme tunnel exploration with Bartłomiej Surpeta,PhD and Jan Brezovsky. We delved into hidden pathways and variant-specific dynamics! A promising step for drug development and protein engineering🧬biorxiv.org/content/10.110… #Bioinformatics #compchem

Happy to share our recent work in JCTC Papers with prof. Jan Brezovsky and Bartłomiej Surpeta,PhD. We explored the role of prior knowledge in high-throughput molecular dynamics simulations to better capture the nuances of ligand transport processes. More details: doi.org/10.1021/acs.jc…

Excited to share our research with Bartłomiej Surpeta,PhD and Jan Brezovsky, recently published in JCIM JCIM & JCTC Journals! We explored rare protein tunnels using GaMD simulations, unlocking insights for drug development and protein engineering. 🧬#compchem doi.org/10.1021/acs.jc…