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Celeste Sagui



Dr. Sagui received her Doctorate in Physics from the University of Toronto in 1995 and her Licentiate degree in the National University of San Luis, Argentina. Dr. Sagui performed postdoctoral work at McGill University (1995-1997) and National Institutes of Environmental and Health Sciences (1998-2000). In 2000, she joined NCSU as an Assistant Professor. In 2009 she became Full Professor at NCSU. Dr. Saguiā€™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.

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Y. Zhang, C. Roland, C. Sagui, "Structure and dynamics of DNA and RNA double helices obtained from the GGGGCC and CCCCGG hexanucleotide repeats that are the hallmark of C9FTD/ALS diseases", ACS chemical neuroscience, 8, 578-591 (2017).

Y. Zhang, V. H. Man, C. Roland, C. Sagui, "Amyloid properties of asparagine and glutamine in prion-like proteins", ACS chemical neuroscience, 7, 576-587 (2016).

V. H. Man, N. Van-Oanh, P. Derreumaux, M. S. Li, C. Roland, C. Sagui, P. H. Nguyen, "Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses", Physical Chemistry Chemical Physics, 18, 11951-11958 (2016).

V. H. Man, C. Roland, C. Sagui, "Structural Determinants of Polyglutamine Protofibrils and Crystallites", ACS chemical neuroscience, 6, 632-645 (2015).

G.A. Cisneros, M. Karttunen, P. Ren, and C. Sagui, "Classical Electrostatics for Biomolecular Simulations", Chem Rev., 114, 779-814 (2014).

V. Babin, D.L. Wang, R.D. Rose, and C. Sagui, "Binding Polymorphism in the DNA Bound State of the Pdx1 Homedomain", PLos Comput. Biol. 9, e1003160 (2013)

M. Moradi, V. Babin, C. Roland, and C. Sagui. "Reaction path ensemble of the B-Z DNA transition: a comprehensive atomistic study", Nucleic Acids Res., 41, 33 (2013).

M. Moradi, V. Babin, C. Roland, and C. Sagui, "Are Long-Range Structural Correlations Behind the Aggregration Phenomena of Polyglutamine Diseases?", PLoS Comput. Biol. 8, e1002501 (2012).

M. Moradi, C. Sagui and C. Roland, "Calculating relative transition rates with driven nonequilibrium simulations",Chem. Phys. Lett., 518, 109-113 (2011

V. Babin and C. Roland and C. Sagui, "CThe alpha-sheet: A missing-in-action secondary structure?", Proteins-Structure Function and Bioninformatics 179,937-946 (2011).

M. Moradi, V. Babin, C. Roland, T. Darden, and C. Sagui, "Conformations and Free Energy Landscapes of Polyproline Peptides", Proc. Nat. Acad. Science USA 106, 20746 (2009).

V. Babin, C. Roland, T. Darden, and C. Sagui, "Adaptively Biased Molecular Dynamics for Free Energy Calculations", J. Chem. Phys. 128, 134101 (2008).

V. Babin, C. Roland, and C. Sagui, "Adaptively biased molecular dynamics for free energy calculations", J. Chem. Phys. 128, 134101 (2008).

V. Babin, J. Baucom, T.A. Darden, and C. Sagui, "Molecular Dynamics Simulations of DNA with Polarizable Force Fields: Convergence of an Ideal B- DNA Structure to the Crystallographic Structure", J. Phys. Chem. B 110, 11571 (2006).

C. Sagui, L.G. Pedersen and T. Darden, "Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations", J. Chem. Phys. 120, 73 (2004).

C. Sagui and T. Darden, "Multigrid Methods for Classical Molecular Dynamics Simulations of Biomolecules", J. Chem. Phys. 114, 6578 (2001).

Honors & Awards

Prof. Sagui received a SLOAN Postdoctoral Fellowship in Computational Biology in 1998, an NSF POWRE award (also 1998), and an NSF CAREER award in 2004. She was also NC State's 2002 nominee for the David and Lucile Packard Foundation Fellowship. Dr. Sagui is a Fellow of the American Physical Society.