@CompCatLab

Computational Quantum Chemist, Associate Professor at IIT Mandi, HP, India

 Mandi, Himachal Pradesh, India
compcatlab.com
Joined December 2019
  • Tweets322
  • Following719
  • Followers540
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Bhaskar Mondal retweeted
Mayank Mahajan@MayankM72Jul 6
Why do some nitrene transfer catalysts show exceptional selectivity? Our @Wiley_Chemistry Encyclopedia article highlights computational insights into enzymes & biomimetic catalysts. Thanks to my supervisor @CompCatLab & the editors! onlinelibrary.wiley.com/doi/… #CompChem #Catalysis

Computational Insights into the Nitrene Transfer Reactions

Transition-metal-catalyzed nitrene transfer reactions represent an important class of C–N bond-forming transformations, enabling processes such as amination, amidation, and aziridination. This...

onlinelibrary.wiley.com
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Bhaskar Mondal retweeted
Trayambak Basak@trayambakbasakJan 9
Check out the central role of prolyl-4-hydroxylation in establishing collagen triple helices. Kudos to @j__ashutosh. Collaboration with @CompCatLab Thanks for funding @ANRFIndia @DBTIndia @IntSocMatBio @amsocmatbio #CollagenPTM @iit__mandi doi.org/10.1042/bcj20253467
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Bhaskar Mondal retweeted
Trayambak Basak@trayambakbasakJan 28
Decoding ECM remodeling: proteases as gatekeepers of Lysyl oxidase family‐mediated crosslinking - great job Ashutosh, Abhi & Antara - @FEBSJournal - excellent Collab @CompCatLab @IntSocMatBio @amsocmatbio Thanks @ANRFIndia febs.onlinelibrary.wiley.com…

FEBS Press

Metallo- and serine proteases such as BMP-1 and Factor Xa, respectively, are known to catalyze the hydrolysis of pro-LOX and pro-LOXL family proteins into their processed forms in the extracellular...

febs.onlinelibrary.wiley.com
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Bhaskar Mondal retweeted
Trayambak Basak@trayambakbasakMar 30
Check out this intratissue-specific collagen PTM heterogeneity study by MTech Bioengg Student @Ashnig09, mentored by graduate scholar @j__ashutosh!! Collab @CompCatLab @BiochemistryACS pubs.acs.org/doi/full/10.102… Funding @ANRFIndia @IntSocMatBio @amsocmatbio

Deciphering the Intratissue-Specific Collagen PTM Site-Specific Heterogeneity in Human Adrenal...

Abstract. Adrenal glands are one of the pivotal glands of the human endocrine system. Recently, the extracellular matrix (ECM) of the adrenal capsule and c

pubs.acs.org
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Bhaskar Mondal retweeted
Trayambak Basak@trayambakbasakMay 4
This book brings together in some ways the growing Matrix Biology community in India, with contributors across institutitions. Thrilled to have been able to help put this together with @AdhesionLab
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How do structural features govern the catalytic mechanism of lysyl hydroxylases? Explore our latest review in @jbiolchem with @trayambakbasak and @dkumar02. Great effort by @GhoshSusovon9 and @Swapnilapram1!
Dilip Kumar Tiwari@dkumar02Jun 18
Glad to share our review article ‘Structural and Mechanistic Insights into the Catalytic Versatility of Lysyl Hydroxylases in Collagen Post-Translational Modifications’ -JBC jbc.org/article/S0021-9258%2… @AshokaUniv @TSB_Ashoka @trayambakbasak @CompCatLab @Swapnilapram1 @GhoshSusovon9

Structural and mechanistic insights into the catalytic versatility of lysyl hydroxylases in...

Iron-dependent lysyl hydroxylases (LHs) play a pivotal role in collagen biosynthesis by catalyzing post-translational modifications (PTMs) of lysine residues. These PTMs involve site-specific...

jbc.org
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Bhaskar Mondal retweeted
Amit Pawar@PABLAB_iitmandiJun 17
From Synthesis to Calculations—one student led it all. Excited to share our @JACS_Au article on harnessing iodonium ylides in metalloradical catalysis. Congrats to @Nnavi1sahota! Synergistic collaboration with @CompCatLab. Thanks @ANRFIndia for ARG grant. pubs.acs.org/doi/10.1021/jac…

Metalloradical Activation of Iodonium Ylides for Catalytic Radical Cyclization via Fe(III)-Based...

Abstract. Transition metal-catalyzed olefin cyclization via metalloradical catalysis (MRC) is a highly versatile strategy for synthesizing functionalized c

pubs.acs.org
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Metalloradical catalysis via Fe-porphyrin-carbene intermediate! Kudos to @Nnavi1sahota for single-handedly leading the synthesis and calculations. Enduring collaboration with @PABLAB_iitmandi, with more to come! Thanks to @ANRFIndia and @iit__mandi. pubs.acs.org/doi/10.1021/jac…

Metalloradical Activation of Iodonium Ylides for Catalytic Radical Cyclization via Fe(III)-Based...

Abstract. Transition metal-catalyzed olefin cyclization via metalloradical catalysis (MRC) is a highly versatile strategy for synthesizing functionalized c

pubs.acs.org
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Bhaskar Mondal retweeted
IIT Mandi@iit__mandiJun 10
A New Era of Engineering Education Begins at IIT Mandi! Proud to announce the launch of 3 future-focused B.Tech programmes designed to shape the next generation of innovators, researchers, & technology leaders. @EduMinOfIndia @Dir_IIT_Mandi @PIB_India #IITMandi
🤖 Made with AI
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IIT Mandi welcomes the first batch of B.Tech. in Chemical Engineering with Data Analytics! A unique program integrating Chemical Engineering with Data Science & AI to prepare future leaders in technology and innovation. #IITMandi #ChemicalEngineering #AIML
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Happy to share our review in @FEBSJournal with the @trayambakbasak lab on the mechanistic insights into the protease-mediated processing of lysyl oxidases. Fantastic teamwork by Ashutosh, Abhi, and Antara! febs.onlinelibrary.wiley.com…

FEBS Press

Metallo- and serine proteases such as BMP-1 and Factor Xa, respectively, are known to catalyze the hydrolysis of pro-LOX and pro-LOXL family proteins into their processed forms in the extracellular...

febs.onlinelibrary.wiley.com
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We present atomic- and electronic-level insights into collagen stability arising from prolyl-4-hydroxylation–a foundational contribution to our joint research program on metal-oxygenase biochemistry with @trayambakbasak
Trayambak Basak@trayambakbasakJan 9
Check out the central role of prolyl-4-hydroxylation in establishing collagen triple helices. Kudos to @j__ashutosh. Collaboration with @CompCatLab Thanks for funding @ANRFIndia @DBTIndia @IntSocMatBio @amsocmatbio #CollagenPTM @iit__mandi doi.org/10.1042/bcj20253467
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Quantum mechanics has gone from a theory in test to becoming the foundation of new technologies. Learn more in a new #SciencePerspective that looks at the last 100 years of quantum mechanics: scim.ag/4oLr8RC
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Bhaskar Mondal retweeted
IIT Mandi@iit__mandi13 Nov 2025
Heartiest congratulations to all graduates of IIT Mandi’s 13th Convocation! Wishing you success as you begin new journeys. 📹 A glimpse of your journey. #IITMandi #Convocation #ProudMoment youtu.be/5fL66AL1Sj4?si=ohXx…
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Bhaskar Mondal retweeted
Amit Pawar@PABLAB_iitmandi22 Oct 2025
Happy to share our latest work on redox-neutral C-H annulation, now published in The Journal of Organic Chemistry @JOC_OL. Many thanks to @ANRFIndia for their generous financial support. pubs.acs.org/doi/10.1021/acs…

Primary Benzamide as a Weakly Coordinating Directing Group for Ru(II)-Catalyzed Redox-Neutral C–H...

Abstract. Herein, we report the first Ru­(II)-catalyzed redox-neutral C–H annulation of primary benzamides with aliphatic sulfoxonium ylides via weak coord

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An expert committee comprising Prof. Krishna P. Kaliappan (@iitbombay), Prof. Siddhartha Pandey (@iitdelhi), Prof. Ashok Kumar Mishra (@iitmadras) & Prof. Rakeshwar Bandichhor (@drreddys) reviewed the School of Chemical Sciences @iit__mandi. The panel evaluated the school’s academic programs, research initiatives, and outreach activities, acknowledged its achievements, and provided insightful recommendations to shape its roadmap for the coming 5 years. @PMOIndia @EduMinOfIndia @IndiaDST @PIB_India
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How does a Cu-complex featuring a redox-active ligand stabilize the nitrene radical to promote efficient N–N coupling? Check out our joint work with Dr. Nanda D. Paul's group published in @angew_chem. #metalnitrenes #electronicstructure onlinelibrary.wiley.com/doi/…

Copper‐Stabilized Nitrene Radical in N─N Coupling: Facile Synthesis of Hydrazides and Pyrazole

Using a well-defined Cu(II)-catalyst [CuII(L1)Cl2] (1) bearing 2,6-bis(phenyldiazenyl)pyridine (L1) as ligand, the otherwise copper-stabilized electrophilic nitrenoid species is transformed to a...

onlinelibrary.wiley.com
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Check out our commentary in @NatureComms on how enzymes sculpt collagen through O-glycosylation. Excited for the journey ahead and the discoveries to come with @trayambakbasak and @dkumar02.
Trayambak Basak@trayambakbasak6 Aug 2025
Check out this exciting piece on Enzymatic Craftsmanship in Collagen Glycosylation. Kicking off wonderful collab with @dkumar02 @CompCatLab ..Thanks to @ANRFIndia and @DBTIndia to fund in understanding the role of collagen PTMs . Thanks to @Dir_IIT_Mandi nature.com/articles/s41467-0…

Enzymatic craftsmanship in collagen glycosylation

Nature Communications - Researchers comment on two recent Nature Communications publications on enzyme complexes involved in collagen glycosylation, discussing how these findings lay a foundation...

nature.com
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Why do Fe(III)-metalloporphyrins require a one-electron reduction to enable nitrene transfer via Fe-imido intermediates? We decode this redox-driven transformation in our latest work in @InorgChem. Thanks to @ANRFIndia and @iit__mandi for support. pubs.acs.org/doi/10.1021/acs…

Fe(II)-Porphyrin Catalysts Emulate Enzymatic Structural Features for C–H Amination Reactions

Abstract. Heme-bearing enzymes and synthetic Fe-porphyrin-based catalysts share an inherent structural and functional similarity; both necessitate a one-el

pubs.acs.org
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How does the electronic structure of tetragonal Fe-Oxo complexes govern HAT vs PCET mechanisms in C–H oxidation? Check out our recent work in @InorgChem. pubs.acs.org/doi/10.1021/acs…

Electronic Structure of Tetragonal Fe-Oxo Complexes Governs HAT vs PCET Mechanisms in C–H Oxidation

Abstract. Discerning hydrogen atom transfer (HAT) from proton-coupled electron transfer (PCET) mechanisms in C–H oxidation by biomimetic Fe-oxo complexes r

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