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Think and Do The Extraordinary

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.

Research Description

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. Visit ResearchGate to download full articles.


Complete list of publications

Honors and 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.

Selected Publications

Structure and dynamics of DNA and RNA double helices obtained from the CCG and GGC trinucleotide repeats
F. Pan, V.H. Man, C. Roland and C. Sagui
J. Phys. Chem. B, 122, (2018), 4491

Structural and dynamical characterization of DNA and RNA quadruplexes obtained from GGGGCC and GGGCCT hexanucleotide repeats associated with C9FTD/ALS and SCA36 diseases
Y. Zhang, C. Roland and C. Sagui
ACS Chem. Neuro., 9, (2018), 1104

E-motif formed by extrahelical cytosine bases in DNA homoduplexes of trinucleotide and hexanucleotide repeats
F. Pan, Y. Zhang, V.H. Man, C. Roland and C. Sagui
Nucl. Acids Res., 46, (2017), 942

Structure and Dynamics of DNA and RNA Double Helices of CAG and GAC Trinucleotide Repeats
F. Pan, V.H. Man, C. Roland and C.Sagui
Biophys. J., 113, (2017), 19

Comparative melting and healing of B-DNA and Z-DNA by an infrared laser pulse
V.H. Man, F. Pan, C. Sagui and C. Roland
J. Chem. Phys., 114, (2016), 145101

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

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

Ion Distributions Around Left- and Right- handed DNA and RNA duplexes: a comparative study
F. Pan, C. Roland, and C. Sagui
Nucleic Acids Research, 42, (2014), 13981

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

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

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

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

A Statistical Analysis of the PPII Propensity of Amino Acid Guests in Proline-rich Peptides
M. Moradi, V. Babin, C. Sagui, and C. Roland
Biophysical Journal, 100, (2011), 1083

Conformational free energies of methyl-α-L-iduronic and methyl-β-D-glucoronic acids in water
V. Babin and C. Sagui
J. Chem. Phys., 132, (2010), 104108

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

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