Hydrolysis of chemically distinct sites of human serum albumin by polyoxometalate: A hybrid QM/MM (ONIOM) study. - Vindi M. Jayasinghe-Arachchige; Qiaoyu Hu; Gaurav Sharma; Thomas J. Paul; Marcus Lundberg; David Quiñonero; Tatjana N. Parac-Vogt; Rajeev Prabhakar (J. Comput. Chem., 2019)

Allosteric Modulation of Small Molecule Drugs on ACE2 Conformational Change upon Binding to SARS-CoV-2 Spike Protein. - Duen-Shian Wang; Hamed S. Hayatshahi; Vindi M. Jayasinghe-Arachchige; Jin Liu 005 (BIBM, 2021)

Degradation of a Main Plastic Pollutant Polyethylene Terephthalate by Two Distinct Proteases (Neprilysin and Cutinase-like Enzyme). - Qiaoyu Hu; Vindi M. Jayasinghe-Arachchige; Rajeev Prabhakar (J. Chem. Inf. Model., 2021)

Promiscuous Catalytic Activity of a Binuclear Metallohydrolase: Peptide and Phosphoester Hydrolyses. - Leonardo F. Serafim; Vindi M. Jayasinghe-Arachchige; Lukun Wang; Rajeev Prabhakar (J. Chem. Inf. Model., 2022)

Leveraging QM/MM and Molecular Dynamics Simulations to Decipher the Reaction Mechanism of the Cas9 HNH Domain to Investigate Off-Target Effects. - Yazdan Maghsoud; Vindi M. Jayasinghe-Arachchige; Pratibha Kumari 003; G. Andrés Cisneros; Jin Liu 005 (J. Chem. Inf. Model., 2023)

Identification of Family-Specific Features in Cas9 and Cas12 Proteins: A Machine Learning Approach Using Complete Protein Feature Spectrum. - Sita Sirisha Madugula; Pranav Pujar; Bharani Nammi; Shouyi Wang; Vindi M. Jayasinghe-Arachchige; Tyler Pham; Dominic Mashburn; Maria Artiles; Jin Liu 005 (J. Chem. Inf. Model., 2024)