The parameterization of metal-coordinated systems is the biggest challenge in classical MD simulations, but if parameters are correct, you can easily capture the aggregation of the nucleotide hydrogel to form a supramolecular complex. Watch the movie of aggregation beautifully captured by us in MD simulations. Published at doi.org/10.1038/s43246-026-0…

A supramolecular nucleotide hydrogel can mimic carbonic anhydrase and can capture and convert CO2 to bicarbonate effectively. Read our recent collaborative work just published in Nature group's Communications Materials. All experiments were done by Prof. Tridib Sarma and his group. We performed a mechanistic study. nature.com/articles/s43246-0…

Excited to be part of this webinar series..

Acceptance ratio of different journals👇..thats why I give highest respect if someone publishes in Biochemistry..

This is hilarious...

My efforts in manuscript when I am neither corresponding nor first author..

Happy to announce, I have been promoted to next rank, Associate Professor. Now, setting all metrices to zero, will start all scientific achievements from 1 from the day 1 of new rank. I want to see how I am doing in this new rank. Setting a new goal & accepting new challenge...

Though there are several studies related to methane capture & oxidation, here we propose a first principle based supramolecular cage that works in a catalytic cycle similar to enzymes Read our just published work in @InorgChem @SanjeevSaGa @Dineshsingh6666 pubs.acs.org/inocaj/article-…

In my research group, the maximum no of PhD student is four, and it is maintained from my day of my joining as PI. Most important point- without any postdoc. With this very small group, we have constantly published more than 10 publications per year without compromising quality. Thanks to my PhD students. We are the Spartans of 300..😂

Two publications on enzyme engineering in two consecutive days . This time we discuss why heme containing enzymes are best scaffold for enzyme engineering and what are structural implications of these engineering. Read our just published article in @FEBS_Letters Congratulations @ESaiSantosh and many thanks @SanjeevSaGa for constant support. febs.onlinelibrary.wiley.com…

Directed evolution relies on random mutations and trial-and-error. Can we instead repurpose an enzyme by rationally engineering its preorganized local electric field (LEF)? In our just published work in @JCIM_JCTC we show that tuning the preorganized local electric field (LEF) can transform Catalase and CYP411-BM3 toward CYP450-like reactivity. This aproach can make directed evolution more directed. Read our article here👇 pubs.acs.org/jctcce/article-… @SanjeevSaGa @Dineshsingh6666

I asked my Phd "hw many publications do u have till date & what shld I expect in future?" He simply replied: " including todays Inorganic Chemistry and recent JCTC, I have 10 now, I hv given u 4 drafts, 2 is pending with Rath sir, 1 invited in ChemCatChem, and 3 with other collaborations. Sir 20 ho jayega next year thesis tak". Meanwhile me..👇

My dream of publishing in JCTC was long due. Excited to get acceptance from the most prestigious journal of computational chemistry. Stay tuned..

Happy to be your 1st follower...😄 @RahulGuptae7e

My FEBS Letter was accepted in last week of June. I have yet to recieve the proof. They will typset it after Christmas... 😂

Finally, our research group, Computational Biocatalysis, has its own webpage. Know us more by clicking 👇 compbiocat.in

We have opening of a faculty position in inorganic chemistry. Please apply and follow the link 👇 snu.edu.in/careers/faculty/a…

The good thing with Nature and Cell Press is that they have an option for presubmission enquiry. But the bad thing is that, they never respond to your enquiry.