About the Research
Research Theme
Structure Function Relationship of small molecules and macromolecules
Keyword
Crystallography, Molecular Modeling, Informatics
Research Outline
Here at ICReDD I am researching AI and informatics for chemical reaction design and discovery. Using AI, we can design new materials by analyzing crystal structures and mining chemical reaction data from the literature. I am focusing on combining crystallographic databases with machine learning to predict optimal material properties while also developing text mining tools that can automatically extract useful reaction information from the literature.
Representative Research Achievements
- RESIDEM: Analytical tool for isomorphous difference electron density maps utilizing dynamic residue identification via density clustering
S. S. Raghavan, O. Miyashita, J. Chem. Inf. Model., 2024, 64, 19, 7565-7575
DOI: 10.1021/acs.jcim.4c00858 - Structural and computational investigation of an imine-based propeller-shaped macrocyclic cage
S. S. Raghavan, S. Iqbal, N. Ayyadurai, K. Gunasekaran, SN Appl. Sci. 3, 238 (2021)
DOI: 10.1007/s42452-021-04255-7 - Insights in the structural understanding of amyloidogenicity and mutation-led conformational dynamics of amyloid beta (Aβ) through molecular dynamics simulations and principal component analysis
S. S. Raghavan, S. Iqbal, N. Ayyadurai, K. Gunasekaran, J. Biomol. Struct. Dyn., 2021, 40 (12), 5577–5587.
DOI: 10.1080/07391102.2021.1871955 - Excited state electronic interconversion and structural transformation of engineered Red-Emitting Green Fluorescent Protein mutant
G. Augustine ∇, S. Raghavan ∇, K. NumbiRamudu, S. Easwaramoorthi, G. Shanmugam, J. S. Murugaiyan, K. Gunasekaran, C. Govind, V. Karunakaran, N. Ayyadurai, J. Phys. Chem. B., 2019, 123 (10), 2316–2324. ∇ = Equal Contribution First Author.
DOI: 10.1021/acs.jpcb.8b10516 - Side chain torsion dictates planarity and ionizability of green fluorescent protein’s chromophore leading to spectral perturbations
S. S. Raghavan, A. Niraikulam, K. Gunasekaran, J. Biomol. Struct. Dyn., 2018, 37 (17), 4450–4459.
DOI: 10.1080/07391102.2018.1552196