Data and scripts for the manuscript: "Label-Free Optical Detection of Protein Acetylation using UV-Vis Charge Transfer Spectra" Devi et. al. (Chemical Science 2026)

This repository contains data including MD trajectories and associated scripts/codes to reproduce computational analysis in Figures 2,3,4, and 6 in the manuscript Label-Free Optical Detection of Protein Acetylation using UV-Vis Charge Transfer Spectra - Chemical Science (RSC Publishing) by by Devi, H. M, Badaya, A., Maity, A., Borsaikia, S., Venkatramani, R*, and Swaminathan, R* Correspondence regarding the repository can be directed to Prof. Ravindra Venkatramani, Department of Chemical Sciences, Tata Institute of Fundamental Research, Mumbai. Email: [e-mail]