Research
My research focuses on proton transport in biological systems using classical and quantum molecular dynamics, electrostatic potential calculations, and machine learning-based molecular modeling.
Publications
- Biswal, S., Agmon, N. Collagen Structured Hydration. Biomolecules, 2023.
- Biswal, S., Agmon, N. Mechanistic Model for Ions Moving in the Hydration Layers of Collagen. (Submitted to Science Advances)
- Biswal, S., Agmon, N. Proton Movement Along Hydrated Collagen Surfaces. (In preparation)
- Panda, S.K. et al. ACE-2-derived biomimetic peptides for inhibition of SARS-CoV-2 spike protein. J. Proteome Res., 2021.
- Biswal, S. et al. Binding mechanism of ascorbic acid and violaxanthin with violaxanthin de-epoxidase enzymes. Photosynthesis Research, 2023.
- Gupta, P.S.S. et al. Computer-aided discovery of bis-indole derivatives as multi-target drugs. J Mol Liq, 2020.
- Sen Gupta, P.S. et al. Binding insights into COVID-19 protein target with ivermectin. J Biomol Struct Dyn, 2022.
- Bhat, H.R. et al. Anion sensing by novel triarylboranes. ACS Omega, 2019.
- Bag, S. et al. Rec-BSP1 as fertility factor in buffalo. bioRxiv, 2021.
- Das, N.C. et al. Filarial cystatin ligand of human TLR4. J Biomol Struct Dyn, 2022.
- Ray, A.K. et al. FDA drugs repurposing against SARS-CoV-2 main protease. Comput Biol Med, 2022.
- Panda, S.K. et al. Allosteric binding site in SARS-CoV-2 papain-like protease. J Phys Chem Lett, 2023.
- Mahanandia, N.C. et al. Rice blast disease immunity targeting CPKA protein. J Biomol Struct Dyn, 2024.