Supporting documents: Capturing Protein Free Energy Landscape using Efficient Quantum Encoding

Ashwini Kannan, Jaya Vasavi Pamidimukkala, Avinash Dakshinamoorthy, Soham Bopardikar, Kalyan Dasgupta, Sanjib Senapati

Published Oct 16, 2026• 0 citations

Abstract

This record contains the code and input files for our research presented in the paper "Capturing Protein Free Energy Landscape using Efficient Quantum Encoding". Contents: MD_input_files.zip contains the initial structure for each peptides considered, GROMACS topologies and input parameters required to run Molecular dynamics simulations. script.zip folder contains codes used to run VQE simulator and hardware runs script for post MD and quantum simulation free energy landscape analyses

DOI: 10.5281/zenodo.23408671

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