- QM/MM
- Nuclear Quantum Effects
- AIMD
- +۷ مورد دیگر
Subrahmanyam Sappati is an Assistant Professor at the Department of Pharmaceutical Technology and Biochemistry, Faculty of Chemistry, Gdańsk University of Technology. He earned his PhD in chemical sciences from IISER Pune in June 2019 and currently holds a prestigious Nobelium grant fellowship. Dr. Sappati's research focuses on computational approaches to understand molecular interactions at the quantum level. His primary methodologies include quantum mechanics/molecular mechanics (QM/MM) simulations, ab initio molecular dynamics (AIMD), and classical molecular dynamics (MD). His work spans multiple disciplines including nuclear quantum effects, proton transfer mechanisms, drug design, and photophysical properties of materials. Analysis of his publication record reveals a strong interdisciplinary trend, with recent work emphasizing applications in pharmaceutical development, particularly in antifungal and anticancer drug design, protein-ligand interactions, and materials science for energy applications. His research consistently combines computational modeling with experimental validation across diverse biological and chemical systems. Nobelium grant fellow Dr. Sappati actively contributes to the scientific community as a reviewer for multiple journals including ChemPhotoChem (since 2025), Bulletin of Materials Science (since 2023), and Physical Chemistry Research (since 2022). His research appears to be supported by various grants, with the Nobelium fellowship being explicitly mentioned. He is affiliated with the Computational Molecular Biophysics research group at the Faculty of Chemistry, where he leads computational studies of biomolecular systems, particularly focusing on hydrogen bonding networks, enzyme mechanisms, and drug-target interactions using advanced simulation techniques.