Pls join my poster on backbone modification via deamidation as an unconventional route to thermostability of proteins. Multi-scale modelling section, Bunsen-Tagung 2021 conference, 11 May, 7:30-9:30 pm IST (4-6 pm CEST). BalasubramanianS , Prof. H. Balaram lab, Aparna Dongre, Tarak Karmakar

Check out our recent work where we attempted to address fundamental questions on #EnzymeCatalysis through #ReactionDiscovery. Comments appreciated. Parrinello Group Umberto Raucci Prof. Maria Ramos, Dr. Rui Neves. #EnhancedSampling #MachineLearning #compchem chemrxiv.org/engage/chemrxi…

Excellent science, gorgeous sea & fabulous food -- #SBDD23 in a nutshell!! Congratulations to the organisers (Prof. Marco De Vivo Prof. Andrea Cavalli, Prof. Matteo Dal Peraro) for the successful conference! Looking forward to the next...

Thanks a lot Parrinello Group for your beautiful presentation on our research work at #SBDD23 , Sestri Levante, Italy. Peer-reviewed version of the work will come soon. Find the preprint here: 10.26434/chemrxiv-2023-h1498

Nice to be a part of this project! Learnt about structurally induced chirality. Congratulations to all the authors!!

Just published on ACS Catalysis Have a look! Parrinello Group Umberto Raucci #compchem #ML pubs.acs.org/doi/10.1021/ac…

Check out new work with Umberto Raucci and Sudip Das from IIT: A new way of calculating kcat of enzymatic reactions using enhanced sampling methods like OPES/OPES-flooding without having to compute free energy surface or barrier height #compchem chemrxiv.org/engage/chemrxi…

Looking forward to attending CECAM JNCASR Bangalore conference on #MD@60. Please visit my poster on #ML for #Enzyme #Catalysis. Parrinello Group IIT BalasubramanianS cecam.org/workshop-detai…

Delighted to share our first independent publication!! #enzyme #catalysis #kinetics #SubstratePreorganization

As a former PhD student in his group, I highly recommend this opportunity!!!

Our recent work in PNASNews Transferable #ML CVs streamline the process & reproduce trend in experimental #k_cat for several #enzyme-substrate pairs. Promising to speed up #DrugDiscovery Parrinello Group Umberto Raucci #TransferLearning #Catalysis #compchem pnas.org/doi/10.1073/pn…

Correlating enzymatic reactivity for different substrates using transferable data-driven collective variables PNASNews 1. This study introduces machine learning-based collective variables (ML-CVs) for enzymatic catalysis, demonstrating their transferability across substrates

Just out in The Journal of Chemical Physics! Integrating Weighted Ensemble (WESTPA Software) with OPES-Flooding for accurate and efficient calculation of rare-event kinetics involving barrier crossing and diffusion (e.g. protein folding, ligand binding) UO Chem and Biochem #compchem doi.org/10.1063/5.0239…

Delivered an early career talk at S.N. Bose National Centre for Basic Sciences on "#ML Meets #Enzyme #Catalysis". Great learning experience interacting with excellent faculties (Prof Jaydeb Chakrabarti, Prof Ranjit Biswas, Suman Chakrabarty & Pradip Pachfule ) & students! Grateful to Suman Chakrabarty for kindly hosting me!

The follow-up work by Enrico Trizio and Peilin Kang is out on Nature Computational Science!🧨 A semi-automatic method to extensively sample "everywhere and everything" (metastable and transition states) "all at once" (in a single simulation) 🔥 📑: nature.com/articles/s4358… Short🧵 IIT

Check out our new preprint on ML-based semi-automated, fast & cheap enhanced sampling method for predicting accurate free energy surface & TS for enzyme catalysis. Able to fine-tune structure-activity relationship towards rational enzyme & drug design.