Almost 5 years of effort to build a de novo drug generation program finally put to good use in finding new molecules and drugs for spike protein inhibition of SARS-Cov-2 (responsible for Covid-19). See the manuscript for more detail. (doi.org/10.26434/chemr…).

Glad to share our work published in PCCP supporting the RNA-based hypothesis on the origin of homochirality. We show how the chirality of arginine induces RNA hairpin dynamics by combining umbrella sampling & PBMetaD simulations. doi.org/10.1039/D3CP00… Arnab Mukherjee IISER Pune

Happy to find out that our latest PCCP article with Amal Vijay has been selected as 2023 HOT article. It is FREE to access now! Find it here: xlink.rsc.org/?doi=10.1039/D…

3D illustration workshop for researchers!🎨🔬 Registration started! Enroll now! 👇 blender.scidart.com

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…

#python version of Metadynminer.py (#metadynamics viewer for PLUMED and more) out in Bioinformatics doi.org/10.1093/bioinf…

Happy to share our latest publication with Prathith Bhargav | ಪ್ರಥಿತ ಭಾರ್ಗವ on protein structure modification using a fixed set of mutations --AlphaMut: A Deep Reinforcement Learning Model to Suggest Helix-Disrupting Mutations | Journal of Chemical Theory and Computation pubs.acs.org/doi/full/10.10…