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Christmas came early this year!!! Elated to recieve the DST-SERB-Core Research Grant (CRG). The project will focus on applications of #QMMM simulations. Thank you SERB Special thanks to Abhishek Singharoy for guidance and support.

New article: ab initio investigations of the hydrogen bonds in #cellobiose #compchem rdcu.be/c0d03

Recently published article from the lab: authors.elsevier.com/c/1gDHQ54JURHPS #DFT #compchem

Recreating conditions that may have existed before the dawn of life, Weizmann Institute researchers watched droplets give rise to possible precursors of today’s proteins >> bit.ly/LifeMysteries-…

Looking for a suitable candidate to join as a #JRF in a #SERB funded project. The project involves applying MD simulations and/or QM calculations for biologically relevant systems. Feel free to DM for more details. #compchem

#Colors_of_chemistry How the nature of the solvent controls the packing of the self-assemblies that exhibit distinct vibrant colours to outcome different #supramolecular_polymorphism Read the full story: onlinelibrary.wiley.com/doi/abs/10.100… #supramolecular #polymorphism #selfassembly

The weighted ensemble (WE) strategy has been very close to my heart. Lillian Chong Daniel Zuckerman @agrossfield Here is a brief fun explanation of WE. [1/17]🧵

My friend Prof. Elsa Sanchez-Garcia has several PhD and postdoctoral openings in her group at TU Dortmund. Take a look if you are interested: bci.tu-dortmund.de/professuren/le…

Machine learning and semi-empirical calculations: a synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction - now published in Chemical Science pubs.rsc.org/en/content/art…… pubs.rsc.org/en/content/art…… #chemistry #bioinformatics #MachineLearning #dft

After studying CHEMO-MECHANICS for years, our 1st venture into MECHANO-CHEMISTRY to 'see forces of life'. Sumit , #AlisonOndrus Ross Wang Lab create a QM/MM toolkit on #NAMD for designing mechanophore probes chemrxiv.org/engage/chemrxi… Feedback plz ! #compchem 🙏 Research Corporation for Science Advancement

Invited perspective covering 2 decades of #compchem & #Bioenergetics #Photosynthesis by 1st yr grads @AdamPirnia + Ranel Maqdisi, guided by Sumit & ever-green #MelihSener We hope it'll be a good intro material. Check out the *Final Table* chemrxiv.org/engage/chemrxi…

In our latest publication, we study the electronic structure of #Remdesivir and its hydrogen bond with Uracil to show why it is such a good alternative to adenosine using ab initio modeling #compchem SERB Satyam Srivastava …mistry-europe.onlinelibrary.wiley.com/doi/abs/10.100…

If you are anything like me and dislike video tutorials check this #MultiWfn #tutorial that I made by combining several video tutorials and info from the documentation of the program! #compchem #DFT #AIM #NCI sofki.github.io/2024-03-14-mul…

Wrote our hearts out in this perspective on 'Computational Bioenergetics' :) @AdamPirni Ranel Maqdisi & Sumit covered 250+ articles from the last 2 decades. Big thanks to the #photosynthesis & #compchem communities !! Hope you find it useful. pubs.acs.org/doi/10.1021/ac…

The EMDataResource Ligand Model Challenge assessed the reliability and reproducibility of modeling ligands bound to protein and protein–nucleic acid complexes in cryo-EM maps. nature.com/articles/s4159…

Super proud of this work! Applied a series of in silico methods to investigate #mechanophore in collaboration with Abhi Singharoy Ross Wang Lab SERB #compchem cell.com/heliyon/fullte…

First paper of 2025 with Ross Wang Lab & #AlisonOndrus Here is a cute and practical technique by Sumit for studying reactions under external force, complementing #CoGEF methods. #compchem cell.com/heliyon/fullte… Heliyon ASU School of Molecular Sciences Chemistry at UIC