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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Indrajit Deb

5 results in Authors: Indrajit Deb

Theoretical and Computational Chemistry

Quantum chemical and molecular modeling studies of twenty therapeutic nucleosides and nucleoside analogues

Nivedita Dutta, Indrajit Deb, Joanna Sarzynska, Ansuman Lahiri

Version 1 posted 19 February 2024

167

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Theoretical and Computational Chemistry

Data-informed reparameterization of modified RNA and the effect of explicit water models: Application to pseudouridine and derivatives

Nivedita Dutta, Indrajit Deb, Joanna Sarzynska, Ansuman Lahiri

Version 2 posted 21 February 2022

349

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Theoretical and Computational Chemistry

Using Dynamic Interaction Fingerprints to Derive Baseline Machine Learning Model for the Prediction of Protein-Ligand Dissociation Rate Constant

Muhammad Jan Akhunzada, Hyun Jung Yoon, Abdennour Braka, Indrajit Deb, Sangwook Wu

Version 1 posted 08 March 2024

197

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Theoretical and Computational Chemistry

Predicting nearest neighbor free energies of modified RNA with LIE: Results for pseudouridine and N1-methylpseudouridine within RNA duplexes

Nivedita Dutta, Joanna Sarzynska, Indrajit Deb, Ansuman Lahiri

Version 5 posted 17 August 2023

408

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Theoretical and Computational Chemistry

How robust is the ligand binding transition state?

Samik Bose, Samuel Lotz, Indrajit Deb, Megan Shuck, Kin Sing Stephen Lee, Alex Dickson

Version 1 posted 14 August 2023

325

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