Area(s) of Expertise
Dr. Sagui’s research interests include computational biophysics, methodology for accurate and efficient biomolecular simulations, free energy methods, electrostatics, structure of proteins and nucleic acids, statistical mechanics, phase separation, and nucleation processes. Recent methodological work has focused on the development of free-energy methods for large-scale biomolecular simulations, and methodological developments for the accurate and efficient treatment of electrostatics. Resulting codes have been implemented in the AMBER (vs. 10-14) simulation package, of which Dr. Sagui is a co-author. Recent systems under study include structure and transitions of nucleic aids and proteins, molecular and ion solvation, modulated condensed matter systems for nanotechnology applications. To explore the interesting properties of these systems, she uses a range of computational methods such as quantum chemistry, density functional theory, classical molecular dynamics, phase-field models and hydrodynamics equations. Dr. Sagui is faculty affiliate in Genomics Sciences at NCSU, and member of the Center for High Performance Simulation at NCSU.