Mrinal Shekhar

8PUBLICATIONS
47CO-AUTHORS
Computational chemistrySignal transductionBiologically active moleculesBiomolecular modelling and designMedical biochemistry - inorganic elements and compounds
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Publications (8)

|Oct 22, 2026
Early-Enrichment Hit Discovery via Reversible-Work c(t) Estimation in Metadynamics (CTMD).

|Apr 27, 2026
Proximity-Induced Rewiring of Oncogenic Kinase Triggers Apoptosis.

|Jan 09, 2026
Mechanisms of HSV-1 helicase-primase inhibition and replication fork complex assembly.

Zishuo Yu, Pradeep Sathyanarayana, Cong Liu

|May 02, 2025
Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World.

Srijit Seal, Manas Mahale, Miguel García-Ortegón

|Dec 03, 2020
Hydrogen-deuterium exchange mass spectrometry captures distinct dynamics upon substrate and inhibitor binding to a transporter.

Ruyu Jia, Chloe Martens, Mrinal Shekhar

|Oct 08, 2020
Cryo-EM and MD infer water-mediated proton transport and autoinhibition mechanisms of Vo complex.

Soung-Hun Roh, Mrinal Shekhar, Grigore Pintilie

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Frequent Collaborators

2 joint publications

Emad Tajkhorshid

2 joint publications

Argyris Politis

2 joint publications

Abhishek Singharoy

1 joint publications

Peter Schwander