CCMB_IITD
@CCMB_IITD
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Welcome to the official twitter page of "Computational Chemistry, Materials & Biology (CCMB)" lab
Joined September 2024
Many congratulations! 🎉 @NarwalRishu for receiving the best poster award at the symposium "MONOLAYER-PROTECTED CLUSTERS- ISMPC 2025" Great start. Well done! ✨ @CCMB_IITD @Chemistry_iitd @iitdelhi
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Latest group photo with new faces - PhD: Animesh, and MSc: Nistha & Sachin! Group website: https://t.co/Z4DlFjGDM9
@CCMB_IITD @Chemistry_iitd @iitdelhi
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Congratulations! Soumya 🎉 for successfully attending the conference on chemical graph theory for advancing molecular simulation, held in #Switzerland, with funding support from @ANRFIndia. @Chemistry_iitd @iitdelhi
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Many congratulations! ✨ @TanishT69069696 for receiving the "DORBALA AWARD" for the best MSc thesis! We all at @CCMB_IITD are proud of you — keep up the great work and aim higher! Cheers to many more milestones ahead! 🙌 @Chemistry_iitd @iitdelhi
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Congratulations to our lab members Animesh (MSc), Tanish (MSc), and Neha (MTech) on their graduation! ✨ Wishing you all a bright and successful future ahead. Your hard work and dedication have truly paid off! @Chemistry_iitd @iitdelhi
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Latest @arxiv pre-print on the application of Graph-coarsening in ML-based CG MD simulations. Our first attempt in ML-CG modeling. Thanks, Prof. Sandeep & students Soumya, Subhanu & Debarchan for the collaboration.👏 https://t.co/Nwzqb9tRvC
@CCMB_IITD @Chemistry_iitd @iitdelhi
arxiv.org
Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the...
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Professional update: I am delighted to share that I have been promoted to Associate Professor in the Department of Chemistry at IIT Delhi! Thanks to my incredible students! Grateful to mentors, friends, and family for unwavering support!😊😇🙏@CCMB_IITD @Chemistry_iitd @iitdelhi
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Latest @ChemRxiv preprint: We studied an interesting system - Nanocluster on MgO surface! We observed nanosecond dynamics of a 2D like Au-NC localised on F-Center defect site & preferential binding of CO on specific Au sites @tiwarivikas0 @Dhananjay7645 👏 https://t.co/YgmQOUYT4S
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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 @chemanmol , Anuj, and @mehtaneha839 👏Thanks prof Jayadeva & Sandeep https://t.co/8ARDiC512L
pubs.acs.org
Machine learning methods provide a great scope for developing ab initio quality potentials for diverse systems, ranging from simple fluids to complex solids. However, these methods typically require...
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Published in @ChemicalScience: We used QM/MM MD & OPES simulations (pathCV) to study a multi-step chemical reaction catalyzed by a peptide ligand-protected metal nanocluster! Congrats, @tiwarivikas0 superb effort!👏 https://t.co/XWcxSMJYAe
@CCMB_IITD @Chemistry_iitd @iitdelhi
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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! 👏 https://t.co/IOwBouxVH7
@CCMB_IITD
@Chemistry_iitd @iitdelhi @ChemRxiv
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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 tkarmakar@iitd.ac.in (Experience in MD simulations, basic ML, & strong math) Group web:
sites.google.com
RESEARCH INTERESTS
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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! https://t.co/dJZHVA05rM
@CCMB_IITD
@Chemistry_iitd @iitdelhi
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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! https://t.co/qH2wds4Bmg Tanish (MSc) & Anmol (Phd)👏 @CCMB_IITD @Chemistry_iitd @iitdelhi
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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) & @Dhananjay7645 (PhD)👏 https://t.co/3qNu8vKGBf
@CCMB_IITD @Chemistry_iitd @iitdelhi
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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_iitd @iitdelhi
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