Celeste Sagui

Professor Specializes in COMPUTATIONAL CONDENSED MATTER AND BIOPHYSICS GROUP Click here for Dr. Sagui's research website

Contact Information Physics Department NC State University Box 8202 Raleigh, NC 27695 Work Address: 319C Riddick Hall Phone: (919) 515-3111 Fax: (919) 513-4804 Biography CELESTE SAGUI'S PERSONAL WEBSITE

Areas of Interest With my group we are exploring properties of condensed matter systems and biomolecules. Recent research has focused on (i) methodological developments for the accurate and efficient treatment of electrostatics in large-scale biomolecular simulations; (ii) studies of DNA structure and other selected biomolecules; (iii) molecular and ion solvation; (iv) ordering in modulated condensed matter systems for nanotechnological applications. To explore the interesting properties of these systems, we use a range of computational methods such as quantum chemistry, density functional theory, classical molecular dynamics and phase field models and hydrodynamical equations. Recent Publications "Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations ," J. Phys. Chem.. 120. C. Sagui, L.G. Pedersen and T. Darden. (2004). p. 73. "Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations," J. Chem. Phys.. 120. C. Sagui, P. Pomorski, T. Darden and C. Roland. (2004). p. 4530. "First Principles Investigation of Vancomycin and Teicoplanin Binding to Bacterial Cell Wall Termini," J. Am. Chem. Soc. (Communication). 126. J.G. Lee, C. Sagui, and C. Roland. (2004). p. 8384. "Molecular dynamics simulations of the d(CCAACGTTGG)2 decamer in crystal environment: comparison of atomic point-charge,extra-point and polarizable force fields ," J. Phys. Chem.. 121. J. Baucom, T. Transue, M.A. Fuentes-Cabrera, J. Krahn, T. Darden and C. Sagui. (2004). p. 6998. " New and Exotic Self-Organized Patterns for Modulated Systems," NanoLetters. 5. C. Sagui, E. Asciutto and C. Roland. (2005). p. 389. " Exploring intramolecular reactions in complex systems with metadynamics: The case of the malonate anions," 109. E. Asciutto and C. Sagui. (2005). p. 7682. "Quantum simulations of the structure and binding of glycopeptide antibiotic aglycons to cell wall analogs," J. Phys. Chem. B. J.G. Lee, C. Sagui, and C. Roland. (2005). "Surface solvation for an ion in a water cluster," J. Chem. Phys.. 122. D.H. Herce, L. Perera, T. Darden and C. Sagui. (2005). p. 024513. "Calculation of ionic charging free energies in simulation systems with atomic charges, dipoles and quadrupole," J. Chem. Phys.. 119. D.H. Herce, T. Darden and C. Sagui. (2003). p. 7621. "Deprotonation of solvated formic acid: Car-Parrinello and Metadynamics simulations," J. Phys. Chem. A. J.-G. Lee, E. Asciutto, V. Babin, C. Sagui, T. Darden, and C. Roland. (2005).