Sumit

[Abhishek Singharoy @abhisekhsingha1]

First paper of 2025 with @Rongsheng_Wang & #AlisonOndrus

Here is a cute and practical technique by @sumit15_ for studying reactions under external force, complementing #CoGEF methods. #compchem

https://t.co/gVs9LCUwnz

@HeliyonJournal
@ASU_SMS
@ChemistryatUIC

[Sumit @sumit15_]

Super proud of this work! Applied a series of in silico methods to investigate #mechanophore in collaboration with @SingharoyAbhi @Rongsheng_Wang
@serbonline
#compchem
https://t.co/Sbq2E3zcBQ

[Nature Methods @naturemethods]

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. https://t.co/86vWLeiVNz

[Abhishek Singharoy @abhisekhsingha1]

Wrote our hearts out in this perspective on 'Computational Bioenergetics' :)

@AdamPirni @farid_ranel & @sumit15_ covered 250+ articles from the last 2 decades.

Big thanks to the #photosynthesis & #compchem communities !!

Hope you find it useful.

https://t.co/7iJ2xnx8NP

[Sofia Kiriakidi @sofiak1r]

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

https://t.co/6qmlJ6tW0s

[Sumit @sumit15_]

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 @serbonline @SatyamS60911926 https://t.co/1fWeHfYwed

[Abhishek Singharoy @abhisekhsingha1]

Invited perspective covering 2 decades of #compchem & #Bioenergetics #Photosynthesis by
1st yr grads @AdamPirnia + @farid_ranel,
guided by @sumit15_ & ever-green #MelihSener

We hope it'll be a good intro material.
Check out the *Final Table*

https://t.co/TTYqsuUaWK

[Abhishek Singharoy @abhisekhsingha1]

After studying CHEMO-MECHANICS for years, our 1st venture into MECHANO-CHEMISTRY to 'see forces of life'.

@sumit15_ , #AlisonOndrus @Rongsheng_Wang create a QM/MM toolkit on #NAMD for designing mechanophore probes

https://t.co/xXHX3QK01h

Feedback plz ! #compchem

🙏 @RCSA1

[Sumit @sumit15_]

@Rongsheng_Wang Congratulations 🎉

[Chemistry Net @Chemistry_Net]

Machine learning and semi-empirical calculations: a synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction - now published in Chemical Science https://t.co/p78cY0dHRU… https://t.co/MO0VSJ9dOh… #chemistry #bioinformatics #MachineLearning #dft

[Rachel Crespo-Otero @RCrespoOtero]

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:
https://t.co/H5VFMUvu18

[Ashlin James Poruthoor @poruthoor]

The weighted ensemble (WE) strategy has been very close to my heart. @ltchong @DMZuckermanLab @agrossfield

Here is a brief fun explanation of WE. [1/17]🧵

[Sumit @sumit15_]

@RatiSharma Thank you Rati for such a wonderful, interactive talk on broader applications of Comp Chem and Simulations.

[Saptarshi Datta @saptarshi_sci]

#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: https://t.co/KLe3L332DP
#supramolecular #polymorphism #selfassembly

[Sumit @sumit15_]

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

[Chenru Duan @chenru_duan]

Are you still sticking to the favorate #DFT functional from your advisor? Though it is not a bad choice😉, we can do more now. In my recent work @NatComputSci , we build a recommender that choose the "best" functional in a system and property specific way. How we did that? (1/7)

[Weizmann Institute @WeizmannScience]

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 >> https://t.co/BeIkfvjRQe

[Sumit @sumit15_]

Recently published article from the lab:

https://t.co/ARmGHDKwjX

#DFT #compchem

[Sumit @sumit15_]

New article:
ab initio investigations of the hydrogen bonds in #cellobiose #compchem

https://t.co/MSamJ6GE1q

[Satyam Srivastava @SatyamS60911926]

Read my latest #research on [#Hbondingofcellulose], published with @SpringerNature in [@Cellulose]. Thanks @sumit15_ and all colleagues. https://t.co/sngjaJTUFb