Homepeptide Repeats: Implications for Protein Structure, Function and Evolution. - Muthukumarasamy Uthaya Kumar; Bowdadu Benazir; Sanjeev Patra; Marthandan Kirti Vaishnavi; Manickam Gurusaran; Kanagarajan Sureka; Jeyaraman Jeyakanthan; Kanagaraj Sekar (Genom. Proteom. Bioinform., 2012)

Insecticide-resistance mechanism of Plutella xylostella (L.) associated with amino acid substitutions in acetylcholinesterase-1: A molecular docking and molecular dynamics investigation. - Thangaraj Sindhu; Thiruvengadam Venkatesan; Dhamodharan Prabhu; Jeyaraman Jeyakanthan; Gandhi R. Gracy; Sushil Kumar Jalali; Anil Rai (Comput. Biol. Chem., 2018)

Exploration of N5-CAIR Mutase Novel Inhibitors from Pyrococcus horikoshii OT3: A Computational Study. - Guru Raj Rao Ravi; Jayashree Biswal; Kanagarajan Sureka; Jeyaraman Jeyakanthan (J. Comput. Biol., 2019)

Structural and functional insights of STAT2-NS5 interaction for the identification of NS5 antagonist - An approach for restoring interferon signaling. - Sanjay Kumar Choubey; Mutharasappan Nachiappan; Richard Mariadasse; Jeyaraj Pandian Chitra; Jeyaraman Jeyakanthan (Comput. Biol. Chem., 2020)

Insights into Exogenous Tryptophan-Mediated Allosteric Communication and Helical Transition of TRP Protein for Transcription Regulation. - Richard Mariadasse; Sanjay Kumar Choubey; Jeyaraman Jeyakanthan (J. Chem. Inf. Model., 2020)

Characterization of the NiRAN domain from RNA-dependent RNA polymerase provides insights into a potential therapeutic target against SARS-CoV-2. - Abhisek Dwivedy; Richard Mariadasse; Mohammed Ahmad; Sayan Chakraborty; Deepsikha Kar; Satish Tiwari; Sankar Bhattacharyya; Sudipta Sonar; Shailendra Mani; Prafullakumar Tailor; Tanmay Majumdar; Jeyaraman Jeyakanthan; et al. (PLoS Comput. Biol., 2021)

Deciphering the conformational transitions of LIMK2 active and inactive states to ponder specific druggable states through microsecond scale molecular dynamics simulation. - Hemavathy Nagarajan; Ansar Samdani; Umashankar Vetrivel; Jeyaraman Jeyakanthan (J. Comput. Aided Mol. Des., 2022)

Multilayer precision-based screening of potential inhibitors targeting Mycobacterium tuberculosis acetate kinase using in silico approaches. - Sneha Subramaniyan; Hemavathy Nagarajan; Umashankar Vetrivel; Jeyaraman Jeyakanthan (Comput. Biol. Chem., 2023)

Mechanistic insights into the conformational changes and alterations in residual communications due to the mutations in the pncA Gene of Mycobacterium tuberculosis: A computational perspective for effective therapeutic solutions. - Manikandan Jayaraman; Rajalakshmi Kumar; Santhiya Panchalingam; Jeyaraman Jeyakanthan (Comput. Biol. Chem., 2024)

CSSP-2.0: A refined consensus method for accurate protein secondary structure prediction. - Madhumathi Sanjeevi; Ajitha Mohan; Dhanalakshmi Ramachandran; Jeyaraman Jeyakanthan; Kanagaraj Sekar (Comput. Biol. Chem., 2024)

Computational insights into potential marine natural products as selective inhibitors of Mycobacterium tuberculosis InhA: A structure-based virtual screening study. - Manikandan Jayaraman; Vijayakumar Gosu; Rajalakshmi Kumar; Jeyaraman Jeyakanthan (Comput. Biol. Chem., 2024)

A promising strategy to disrupt Plasmodium falciparum metabolic resilience by targeting G6PD: Virtual screening for potential inhibitors against malaria. - Karthika Alagesan; Hemavathy Nagarajan; Amala Mathimaran; Umashankar Vetrivel; Veerapandiyan Malaisamy; Chun-Jung Chen; Jeyaraman Jeyakanthan (Comput. Biol. Chem., 2025)

Unveiling novel type 1 inhibitors for targeting LIM kinase 2 (LIMK2) for cancer therapeutics: An integrative pharmacoinformatics approach. - Hemavathy Nagarajan; Umashankar Vetrivel; Jeyaraman Jeyakanthan (Comput. Biol. Chem., 2025)