Celeste Sagui

Bio

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.

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.

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Publications

• Conformationally Restricted Glycopeptide Backbone Inhibits Gas-Phase H/D Scrambling between Glycan and Peptide Moieties , JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2023)
• Frustration Between Preferred States of Complementary Trinucleotide Repeat DNA Hairpins Anticorrelates with Expansion Disease Propensity , JOURNAL OF MOLECULAR BIOLOGY (2023)
• Pathologic polyglutamine aggregation begins with a self-poisoning polymer crystal , ELIFE (2023)
• Structure and Dynamics of DNA and RNA Double Helices Formed by d(CTG), d(GTC), r(CUG), and r(GUC) Trinucleotide Repeats and Associated DNA-RNA Hybrids , JOURNAL OF PHYSICAL CHEMISTRY B (2023)
• Unpolarized laser method for infrared spectrum calculation of amide I C=O bonds in proteins using molecular dynamics simulation , COMPUTERS IN BIOLOGY AND MEDICINE (2023)
• Novel eGZ-motif formed by regularly extruded guanine bases in a left-handed Z-DNA helix as a major motif behind CGG trinucleotide repeats , NUCLEIC ACIDS RESEARCH (2022)
• RNA as a Major-Groove Ligand: RNA-RNA and RNA-DNA Triplexes Formed by GAA and UUC or TTC Sequences , ACS OMEGA (2022)
• Construction of DNA/RNA Triplex Helices Based on GAA/TTC Trinucleotide Repeats , BIO-PROTOCOL (2021)
• Molecular conformations and dynamics of nucleotide repeats associated with neurodegenerative diseases: double helices and CAG hairpin loops , COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL (2021)
• The F19W mutation reduces the binding affinity of the transmembrane A beta(11-40) trimer to the membrane bilayer , RSC ADVANCES (2021)

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