HaptenDB: a comprehensive database of haptens, carrier proteins and anti-hapten antibodies. - Mahender Kumar Singh; Shilpy Srivastava; G. P. S. Raghava; Grish C. Varshney (Bioinform., 2006)

Novel insight into the molecular interaction of catalase and sucrose: A combination of in silico and in planta assays study. - Sunil Kumar; Khurshid Ahmad; Gitanjali Tandon; Udai B. Singh; Yachana Jha; Dipak T. Nagrale; Mahender Kumar Singh; Khyati Girdhar; Prosenjit Mondal (Comput. Electron. Agric., 2018)

Exploiting the potential of natural polyphenols as antivirals against monkeypox envelope protein F13 using machine learning and all-atoms MD simulations. - Madhusmita Rout; Sarbani Mishra; Suchanda Dey; Mahender Kumar Singh; Budheswar Dehury; Sanghamitra Pati (Comput. Biol. Medicine, 2023)

Classical molecular dynamics simulation identifies catechingallate as a promising antiviral polyphenol against MPOX palmitoylated surface protein. - Sarbani Mishra; Madhusmita Rout; Mahender Kumar Singh; Budheswar Dehury; Sanghamitra Pati (Comput. Biol. Chem., 2024)

Identification of potent phytochemicals against Magnaporthe oryzae through machine learning aided-virtual screening and molecular dynamics simulation approach. - Sneha Murmu; A. Aravinthkumar; Mahender Kumar Singh; Soumya Sharma; Ritwika Das; Girish Kumar Jha; Ganesan Prakash; Virendra Singh Rana; Parshant Kaushik; Mohammad Samir Farooqi (Comput. Biol. Medicine, 2025)