🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

Great way to start the new year!😃 Here is our latest work on RNA-cyclicPeptide binding published in one of my favorite journals JCIM & JCTC Journals ! Well done & Congrats Nisha Kumari & Sonam 👏🤗 CCMB_IITD Chemistry_IIT Delhi Chemistry_IIT Delhi ACS Publications pubs.acs.org/doi/10.1021/ac…

Latest ChemRxiv pre-print: We studied the mechanism of atomically-precise nanocluster formation using WTMetadynamics simulations with ML-potential chemrxiv.org/engage/chemrxi… Commendable job by @_Vikas_Tiwari_ 👏 CCMB_IITD Chemistry_IIT Delhi IIT Delhi Comments/feedback appreciated!

Monolayer-protected nanoclusters (MPC) are promising drug carriers. Our latest ChemRxiv pre-print delineates mechanism of MPC-bound peptide delivery to cancerous cell membrane using CG-US simulations doi.org/10.26434/chemr… Well done Soumya👏 CCMB_IITD Chemistry_IIT Delhi IIT Delhi

Does ProQ protein have RNA chaperon activity? Using enhanced sampling simulation with deep learning CV, we investigated the mechanism of RNA binding & chaperon activity! Well done Shilpi & Nisha Kumari👏 CCMB_IITD Chemistry_IIT Delhi IIT Delhi bioRxiv biorxiv.org/content/10.110…

#HighlightOfTheWeek Video showing fluctuation of cyclic peptide in the binding groove of RNA. Work by Tarak Karmakar, Nisha Kumari and Sonam. #compchem pubs.acs.org/doi/10.1021/ac…

The CCMB_IITD group came together in devotion for Devi Saraswati, inviting her grace to illuminate our academic journey.✨✨ Wishing you all a happy Saraswati Puja. IIT Delhi @_Vikas_Tiwari_ Nisha Kumari Neha Anmol

Dhananjay (PhD student) presented poster at RARE2025! CCMB_IITD Chemistry_IIT Delhi

Nisha Kumari with her poster at RARE2025 conference! CCMB_IITD Chemistry_IIT Delhi IIT Delhi

Keeping up with the trend… The group looks great in ghibli avatar…😄🤗 CCMB_IITD

In our latest work, we deciphered the mechanism of nanocluster formation using Deep potential-based MD and enhanced sampling simulations. Nano Letters pubs.acs.org/doi/full/10.10… Congratulations, Vikas Tiwari 👏 CCMB_IITD Chemistry_IIT Delhi IIT Delhi ACS Publications Anusandhan National Research Foundation

Our latest CCMB_IITD group photo! It’s amazing to have these incredible guys in the group. Thank you for making a great (happy and vibrant) team! Proud PI! 🤗😇 Chemistry_IIT Delhi IIT Delhi

Latest Preprint: We investigated dynamics of a Nanocluster Organic Framework (NOF) & O2 diffusion mechanism using MD & OPES simulations with ML potentials. Commendable effort by Animesh (MSc) & Dhananjay (PhD)👏 doi.org/10.26434/chemr… CCMB_IITD Chemistry_IIT Delhi IIT Delhi

Preprint: How do supramolecular cages en-/de-capsulate a substrate? OPES simulations unveiled the molecular mechanism - it follows partial opening of a subunit akin to enzyme lid-opening! doi.org/10.26434/chemr… Tanish (MSc) & Anmol (Phd)👏 CCMB_IITD Chemistry_IIT Delhi IIT Delhi

CCMB_IITD squad making memories one dinner at a time!✨ Chemistry_IIT Delhi IIT Delhi

Using atomistic MD simulations, we studied the interactions between Ligand-protected metal nanoclusters & amyloid fibrils. Our first attempt to check nanoclusters as #nanotherapeutics for neurodegenerative diseases! advanced.onlinelibrary.wiley.com/doi/10.1002/ad… CCMB_IITD Chemistry_IIT Delhi IIT Delhi

ANRF N-PDF calls will open on 1st June. Feel free to write to me if you are interested in applying. Pls send your CV & a one-page summary of your graduate research to [email protected] (Experience in MD simulations, basic ML, & strong math) Group web: sites.google.com/view/tarakkchem

Pre-print: Using atomistic and coarse-grained MD simulations, we investigated how achiral nanoclusters self-assemble to form chiral superstructures! Neha (MTech), Vikas (PhD) & Soumya (Phd) - well done! 👏 chemrxiv.org/engage/chemrxi… CCMB_IITD Chemistry_IIT Delhi IIT Delhi ChemRxiv

Published in Chemical Science: We used QM/MM MD & OPES simulations (pathCV) to study a multi-step chemical reaction catalyzed by a peptide ligand-protected metal nanocluster! Congrats, Vikas Tiwari superb effort!👏 pubs.rsc.org/en/content/art… CCMB_IITD Chemistry_IIT Delhi IIT Delhi

Locality Sensitive Hashing (LSH)-based method to reduce dataset for ML potential training by 1-2 orders of magnitude, applied to explicit solv Chem reaction & phase transition. Congrats Anmol , Anuj, and Neha 👏Thanks prof Jayadeva & Sandeep pubs.acs.org/doi/10.1021/ac…

ChemRxiv Here is the published version in Nano Letters ACS Publications pubs.acs.org/doi/10.1021/ac…