Re: biomodeling talk this Friday 3pm

[Chetan Gadgil]

From: Chetan Gadgil <cj.gad...@csir.res.in>
To: "biomodelingpune"<biomode...@googlegroups.com>
Date: Mon, 22 Sep 2025 11:27:30 +0530
Subject: biomodeling talk this Friday 3pm

Dear colleagues,

All are welcome to attend a biomodeling talk at NCL on 26 Sep

Speaker: Dr. Aayatti Mallick Gupta

Title: Structural Dynamics and Metal Selectivity in Zinc Transporters: Insights into Heavy Metal Detoxification

Affiliation: IISER Kolkata; Wesleyan University, USA

Time: 26th September, Friday 03:00 pm

Venue: CEPD lecture Hall, CSIR-NCL

Host: Dr Durba Sengupta

There will be time for an informal interaction with the speaker over tea after the talk.

About the speaker: Dr. Aayatti Mallick Gupta is a postdoctoral researcher at IISER Kolkata and a Visiting Scientist at Wesleyan University, USA. She holds a Ph.D. in Computational Biology and Bioinformatics from the University of Calcutta. Her research focuses on the structural adaptations of biomolecules, thermodynamic stability, and their implications in vaccine and drug development. She integrates molecular simulations, docking, and machine learning to explore therapeutic targets and investigates quantum computing’s role in drug discovery.

Abstract:

Zinc transporter proteins (ZnTs) are critical regulators of cellular metal homeostasis, ensuring proper zinc availability for essential biological functions while preventing toxicity. In addition to zinc, they also interact with metals such as manganese, copper, and cadmium, highlighting their broader role in metal-metal crosstalk and heavy metal detoxification. Impaired zinc transporter function is linked to several diseases, including metabolic and neurodegenerative disorders.

Here, we combined all-atom molecular dynamics simulations with experimental validation to explore the structural mechanisms underlying metal selectivity in ZnT proteins. Our findings reveal that zinc binding promotes structural flexibility required for efficient transport, while manganese binding in mutant systems induces rigidity that compromises function. Comparative analysis of holo and apo states shows distinct conformational behaviors, suggesting protective mechanisms against misfolding and altered dynamics upon metal substitution. Experimental assays confirmed correct localization and folding of mutant ZnT7, reinforcing the physiological relevance of these observations.

Together, these results provide new insights into the structural basis of metal selectivity and function in zinc transporters and highlight their importance in developing strategies for mitigating disorders associated with trace metal imbalance and heavy metal toxicity.

Regards,

Chetan 

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Chetan Gadgil

Scientist, CSIR-NCL

Dean, Engineering Sciences, AcSIR

020-25902163/65

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[Chetan Gadgil]

---- On Mon, 22 Sep 2025 17:32:44 +0530 Chetan Gadgil <cj.g...@ncl.res.in> wrote ---