A computational essential dynamics approach to investigate structural influences of ligand binding on Papain like protease from SARS-CoV-2. - Ekampreet Singh; Rajat Kumar Jha; Rameez Jabeer Khan; Ankit Kumar; Monika Jain; Jayaraman Muthukumaran; Amit Kumar Singh (Comput. Biol. Chem., 2022)

Computational insights into the inhibition of cell division in Staphylococcus aureus: Towards novel therapeutics. - Roopali Bhati; Ayesha Parvez Saifi; Manisha Sangwan; Pragati Mahur; Abhishek Sharma; Amit Kumar Singh; Jayaraman Muthukumaran; Monika Jain (Comput. Biol. Chem., 2025)

Decoding the multifunctional potential of ursolic acid: antioxidant, antiproliferative, molecular dynamics, and biodegradability evaluations of a mangrove-derived terpenoid. - Anaikutti Parthiban; Veeraragavan Sachithanandam; Perumal Lalitha; Priyanka Adhikari; Santhiyagu Prakash; Ramasamy Ramasubburayan; Deepika Dhillon; Jayaraman Muthukumaran; Nambali Valsalan Vinithkumar; Rengurajan Sridhar; Ramachandran Purvaja (J. Comput. Aided Mol. Des., 2025)