Abir Ganguly

9PUBLICATIONS
21CO-AUTHORS
Biomolecular modelling and designComputational chemistryChemical and thermal processes in energy and combustionAutomated software engineeringReaction engineering (excl. nuclear reactions)
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Journal

Publications (9)

|Jan 17, 2026
A Relative Binding Free Energy Framework for Structurally Dissimilar Molecules.

Hsu-Chun Tsai, Shi Zhang, Tai-Sung Lee

|Sep 03, 2024
Improvements in Precision of Relative Binding Free Energy Calculations Afforded by the Alchemical Enhanced Sampling (ACES) Approach.

Hsu-Chun Tsai, James Xu, Zhenyu Guo

|Jan 11, 2023
ACES: Optimized Alchemically Enhanced Sampling.

Tai-Sung Lee, Hsu-Chun Tsai, Abir Ganguly

|Jan 09, 2023
AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways.

Hsu-Chun Tsai, Tai-Sung Lee, Abir Ganguly

|Nov 30, 2022
AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA).

Abir Ganguly, Hsu-Chun Tsai, Mario Fernández-Pendás

|Jul 01, 2022
Introducing a New Bond-Forming Activity in an Archaeal DNA Polymerase by Structure-Guided Enzyme Redesign.

Tushar Aggarwal, William A Hansen, Jonathan Hong

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Frequent Collaborators

8 joint publications

Darrin M York

5 joint publications

Tai-Sung Lee

5 joint publications

Hsu-Chun Tsai

3 joint publications

Timothy J Giese