Publication Data

This repository contains code and implementations related to selected publications from the teamsuman group. These materials are provided to support reproducibility and further research.

For a complete list of our publications, please visit Dr. Suman Chakrabarty's google scholar page.

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🗂 Included Projects

1️⃣ Challenges in Transferable Prediction of Solvation Free Energy: A Comparative Analysis of Molecular Representations and Machine Learning Methods

• Status: Submitted
• Keywords: Solvation Free Energy, Machine Learning, Molecular Representations

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2️⃣ Mapping the Conformational Landscape in Protein Folding: Benchmarking Dimensionality Reduction and Clustering Techniques on the Trp-Cage Mini-Protein

• DOI: 10.1016/j.bpc.2025.107389
• Keywords: Protein Folding, Dimensionality Reduction, Clustering, Trp-Cage

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3️⃣ Structural Heterogeneity Defines the Allosteric Landscape and Conformational Selection Mechanism of the PDZ2 Domain

• Status: Submitted
• Keywords: PDZ2, Allostery, MSM

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4️⃣ Quantitative Pathway-Resolved Kinetics from Neural Network-Guided Weighted Ensemble Simulations

• Status: Submitted
• Keywords: Weighted Ensemble, Pathway-Resolved Kinetics, Neural Networks, Path Collective Variables

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