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Celeste Sagui - Publications

Affiliations: 
North Carolina State University, Raleigh, NC 
Area:
General Biophysics, Biochemistry
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64 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Zhang J, Fakharzadeh A, Pan F, Roland C, Sagui C. Atypical structures of GAA/TTC trinucleotide repeats underlying Friedreich's ataxia: DNA triplexes and RNA/DNA hybrids. Nucleic Acids Research. PMID 32821947 DOI: 10.1093/Nar/Gkaa665  0.306
2020 Xu P, Pan F, Roland C, Sagui C, Weninger K. Dynamics of strand slippage in DNA hairpins formed by CAG repeats: roles of sequence parity and trinucleotide interrupts. Nucleic Acids Research. PMID 31974547 DOI: 10.1093/Nar/Gkaa036  0.389
2018 Pan F, Man VH, Roland C, Sagui C. Structure and Dynamics of DNA and RNA Double Helices Obtained From the CCG and GGC Trinucleotide Repeats. The Journal of Physical Chemistry. B. PMID 29617130 DOI: 10.1021/Acs.Jpcb.8B01658  0.405
2017 Pan F, Zhang Y, Man VH, Roland C, Sagui C. E-motif formed by extrahelical cytosine bases in DNA homoduplexes of trinucleotide and hexanucleotide repeats. Nucleic Acids Research. PMID 29190385 DOI: 10.1093/Nar/Gkx1186  0.331
2017 Pan F, Man VH, Roland C, Sagui C. Structure and Dynamics of DNA and RNA Double Helices of CAG and GAC Trinucleotide Repeats. Biophysical Journal. 113: 19-36. PMID 28700917 DOI: 10.1016/J.Bpj.2017.05.041  0.373
2016 Zhang Y, Roland C, Sagui C. 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. PMID 27933757 DOI: 10.1021/Acschemneuro.6B00348  0.319
2016 Man VH, Pan F, Sagui C, Roland C. Comparative melting and healing of B-DNA and Z-DNA by an infrared laser pulse. The Journal of Chemical Physics. 144: 145101. PMID 27083751 DOI: 10.1063/1.4945340  0.365
2016 Hoang Man V, Van-Oanh NT, Derreumaux P, Li MS, Roland C, Sagui C, Nguyen PH. Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses. Physical Chemistry Chemical Physics : Pccp. PMID 27071540 DOI: 10.1039/C5Cp07711G  0.334
2016 Zhang Y, Man VH, Roland C, Sagui C. Amyloid properties of asparagine and glutamine in prion-like proteins. Acs Chemical Neuroscience. PMID 26911543 DOI: 10.1021/Acschemneuro.5B00337  0.313
2016 Pan F, Man VH, Roland C, Sagui C. Stability and Ion Distributions Around Left- and Right-Handed DNA and RNA Duplexes: A Comparative Study Biophysical Journal. 110: 407a. DOI: 10.1016/J.Bpj.2015.11.2197  0.392
2015 Hoang Viet M, Derreumaux P, Li MS, Roland C, Sagui C, Nguyen PH. Picosecond dissociation of amyloid fibrils with infrared laser: A nonequilibrium simulation study. The Journal of Chemical Physics. 143: 155101. PMID 26493925 DOI: 10.1063/1.4933207  0.31
2015 Hoang Viet M, Truong PM, Derreumaux P, Li MS, Roland C, Sagui C, Nguyen PH. Picosecond melting of peptide nanotubes using an infrared laser: a nonequilibrium simulation study. Physical Chemistry Chemical Physics : Pccp. PMID 26437688 DOI: 10.1039/C5Cp04401D  0.312
2015 Man VH, Roland C, Sagui C. Structural determinants of polyglutamine protofibrils and crystallites. Acs Chemical Neuroscience. 6: 632-45. PMID 25604626 DOI: 10.1016/J.Bpj.2015.11.1192  0.351
2015 Zhang Y, Sagui C. Secondary structure assignment for conformationally irregular peptides: comparison between DSSP, STRIDE and KAKSI. Journal of Molecular Graphics & Modelling. 55: 72-84. PMID 25424660 DOI: 10.1016/J.Jmgm.2014.10.005  0.347
2015 Moradi M, Babin V, Roland C, Sagui C. The Adaptively Biased Molecular Dynamics method revisited: New capabilities and an application Journal of Physics: Conference Series. 640. DOI: 10.1088/1742-6596/640/1/012020  0.564
2015 Moradi M, Sagui C, Roland C. Calculating transition and reaction rates with nonequilibrium work measurements Journal of Physics: Conference Series. 640. DOI: 10.1088/1742-6596/640/1/012014  0.538
2014 Moradi M, Sagui C, Roland C. Investigating rare events with nonequilibrium work measurements. II. Transition and reaction rates. The Journal of Chemical Physics. 140: 034115. PMID 25669371 DOI: 10.1063/1.4861056  0.561
2014 Moradi M, Sagui C, Roland C. Investigating rare events with nonequilibrium work measurements. I. Nonequilibrium transition path probabilities. The Journal of Chemical Physics. 140: 034114. PMID 25669370 DOI: 10.1063/1.4861055  0.541
2014 Pan F, Roland C, Sagui C. Ion distributions around left- and right-handed DNA and RNA duplexes: a comparative study. Nucleic Acids Research. 42: 13981-96. PMID 25428372 DOI: 10.1093/Nar/Gku1107  0.32
2014 Zhang Y, Sagui C. The gp41(659-671) HIV-1 antibody epitope: a structurally challenging small peptide. The Journal of Physical Chemistry. B. 118: 69-80. PMID 24359409 DOI: 10.1021/Jp409355R  0.352
2014 Cisneros GA, Karttunen M, Ren P, Sagui C. Classical electrostatics for biomolecular simulations. Chemical Reviews. 114: 779-814. PMID 23981057 DOI: 10.1021/Cr300461D  0.635
2014 Moradi M, Sagui C, Roland C. Publisher's Note: “Investigating rare events with nonequilibrium work measurements. II. Transition and reaction rates” [J. Chem. Phys. 140, 034115 (2014)] The Journal of Chemical Physics. 140: 069902. DOI: 10.1063/1.4865582  0.49
2014 Moradi M, Sagui C, Roland C. Publisher's Note: “Investigating rare events with nonequilibrium work measurements. I. Nonequilibrium transition path probabilities” [J. Chem. Phys. 140, 034114 (2014)] The Journal of Chemical Physics. 140: 069901. DOI: 10.1063/1.4865580  0.501
2014 Cisneros GA, Karttunen M, Ren P, Sagui C. Correction to Classical Electrostatics for Biomolecular Simulations Chemical Reviews. 114: 5116-5116. DOI: 10.1021/Cr500124K  0.676
2013 Babin V, Wang D, Rose RB, Sagui C. Binding polymorphism in the DNA bound state of the Pdx1 homeodomain. Plos Computational Biology. 9: e1003160. PMID 23950697 DOI: 10.1371/Journal.Pcbi.1003160  0.364
2013 Moradi M, Babin V, Roland C, Sagui C. Reaction path ensemble of the B-Z-DNA transition: a comprehensive atomistic study. Nucleic Acids Research. 41: 33-43. PMID 23104380 DOI: 10.1093/Nar/Gks1003  0.583
2013 Moradi M, Babin V, Sagui C, Roland C. Recipes for free energy calculations in biomolecular systems. Methods in Molecular Biology (Clifton, N.J.). 924: 313-37. PMID 23034754 DOI: 10.1007/978-1-62703-017-5_12  0.605
2013 Cisneros GA, Babin V, Sagui C. Electrostatics interactions in classical simulations. Methods in Molecular Biology (Clifton, N.J.). 924: 243-70. PMID 23034752 DOI: 10.1007/978-1-62703-017-5_10  0.603
2012 Moradi M, Babin V, Roland C, Sagui C. Are long-range structural correlations behind the aggregration phenomena of polyglutamine diseases? Plos Computational Biology. 8: e1002501. PMID 22577357 DOI: 10.1371/Journal.Pcbi.1002501  0.54
2011 Moradi M, Babin V, Sagui C, Roland C. PPII propensity of multiple-guest amino acids in a proline-rich environment. The Journal of Physical Chemistry. B. 115: 8645-56. PMID 21630640 DOI: 10.1021/Jp203874F  0.532
2011 Moradi M, Babin V, Sagui C, Roland C. A statistical analysis of the PPII propensity of amino acid guests in proline-rich peptides. Biophysical Journal. 100: 1083-93. PMID 21320454 DOI: 10.1016/J.Bpj.2010.12.3742  0.547
2011 Babin V, Roland C, Sagui C. The α-sheet: a missing-in-action secondary structure? Proteins. 79: 937-46. PMID 21287624 DOI: 10.1002/Prot.22935  0.327
2011 Moradi M, Sagui C, Roland C. Calculating relative transition rates with driven nonequilibrium simulations Chemical Physics Letters. 518: 109-113. DOI: 10.1016/J.Cplett.2011.10.054  0.561
2010 Moradi M, Babin V, Roland C, Sagui C. A classical molecular dynamics investigation of the free energy and structure of short polyproline conformers. The Journal of Chemical Physics. 133: 125104. PMID 20886968 DOI: 10.1063/1.3481087  0.628
2010 Babin V, Sagui C. Conformational free energies of methyl-alpha-L-iduronic and methyl-beta-D-glucuronic acids in water. The Journal of Chemical Physics. 132: 104108. PMID 20232948 DOI: 10.1063/1.3355621  0.367
2010 Lee JG, Sagui C, Roland C. Dimerization free energy of vancomycin-group antibiotics and the cooperative effect: A density functional approach International Journal of Quantum Chemistry. 110: 2894-2902. DOI: 10.1002/Qua.22926  0.361
2010 Moradi M, Lee JG, Babin V, Roland C, Sagui C. Free energy and structure of polyproline peptides: An ab initio and classical molecular dynamics investigation International Journal of Quantum Chemistry. 110: 2865-2879. DOI: 10.1002/Qua.22875  0.624
2009 Moradi M, Babin V, Roland C, Darden TA, Sagui C. Conformations and free energy landscapes of polyproline peptides. Proceedings of the National Academy of Sciences of the United States of America. 106: 20746-51. PMID 19923435 DOI: 10.1073/Pnas.0906500106  0.708
2009 Babin V, Karpusenka V, Moradi M, Roland C, Sagui C. Adaptively biased molecular dynamics: An umbrella sampling method with a time-dependent potential International Journal of Quantum Chemistry. 109: 3666-3678. DOI: 10.1002/Qua.22413  0.691
2008 Babin V, Roland C, Sagui C. Adaptively biased molecular dynamics for free energy calculations. The Journal of Chemical Physics. 128: 134101. PMID 18397047 DOI: 10.1063/1.2844595  0.475
2008 Karttunen M, Rottler J, Vattulainen I, Sagui C. Chapter 2 Electrostatics in Biomolecular Simulations: Where Are We Now and Where Are We Heading? Current Topics in Membranes. 60: 49-89. DOI: 10.1016/S1063-5823(08)00002-1  0.361
2007 Odbadrakh K, Luo X, Lee JG, Sagui C, Roland C. Theoretical investigation of the interaction of glycine with diamond C(100) and C(111) (2 × 1) surfaces Journal of Physical Chemistry C. 111: 12760-12767. DOI: 10.1021/Jp073042J  0.309
2006 Babin V, Roland C, Darden TA, Sagui C. The free energy landscape of small peptides as obtained from metadynamics with umbrella sampling corrections. The Journal of Chemical Physics. 125: 204909. PMID 17144742 DOI: 10.1063/1.2393236  0.652
2006 Babin V, Baucom J, Darden TA, Sagui C. Molecular dynamics simulations of DNA with polarizable force fields: convergence of an ideal B-DNA structure to the crystallographic structure. The Journal of Physical Chemistry. B. 110: 11571-81. PMID 16771434 DOI: 10.1021/Jp061421R  0.76
2006 Lee JG, Asciutto E, Babin V, Sagui C, Darden T, Roland C. Deprotonation of solvated formic acid: Car-Parrinello and metadynamics simulations. The Journal of Physical Chemistry. B. 110: 2325-31. PMID 16471820 DOI: 10.1021/Jp055809I  0.64
2006 Lee JG, Asciutto E, Babin V, Sagui C, Darden T, Roland C. Deprotonation of solvated formic acid: Car-parrinello and metadynamics simulations Journal of Physical Chemistry B. 110: 2325-2331. DOI: 10.1021/jp055809i  0.559
2006 Babin V, Baucom J, Darden TA, Sagui C. Molecular dynamics simulations of polarizable DNA in crystal environment International Journal of Quantum Chemistry. 106: 3260-3269. DOI: 10.1002/Qua.21152  0.761
2006 Sagui C, Roland C, Pedersen LG, Darden TA. New Distributed Multipole Metdhods for Accurate Electrostatics in Large-Scale Biomolecular Simulations Lecture Notes in Computational Science and Engineering. 49: 297-312.  0.561
2005 Asciutto E, Sagui C. Exploring intramolecular reactions in complex systems with metadynamics: the case of the malonate anions. The Journal of Physical Chemistry. A. 109: 7682-7. PMID 16834142 DOI: 10.1021/Jp053428Z  0.366
2005 Herce DH, Perera L, Darden TA, Sagui C. Surface solvation for an ion in a water cluster. The Journal of Chemical Physics. 122: 024513. PMID 15638604 DOI: 10.1063/1.1829635  0.664
2004 Baucom J, Transue T, Fuentes-Cabrera M, Krahn JM, Darden TA, Sagui C. Molecular dynamics simulations of the d(CCAACGTTGG)(2) decamer in crystal environment: comparison of atomic point-charge, extra-point, and polarizable force fields. The Journal of Chemical Physics. 121: 6998-7008. PMID 15473761 DOI: 10.1063/1.1788631  0.753
2004 Sagui C, Pomorski P, Darden TA, Roland C. Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations. The Journal of Chemical Physics. 120: 4530-44. PMID 15268621 DOI: 10.1063/1.1644800  0.646
2004 Sagui C, Pedersen LG, Darden TA. Towards an accurate representation of electrostatics in classical force fields: efficient implementation of multipolar interactions in biomolecular simulations. The Journal of Chemical Physics. 120: 73-87. PMID 15267263 DOI: 10.1063/1.1630791  0.663
2003 Herce DH, Darden T, Sagui C. Calculation of ionic charging free energies in simulation systems with atomic charges, dipoles, and quadrupoles Journal of Chemical Physics. 119: 7621-7632. DOI: 10.1063/1.1609191  0.642
2001 Sagui C, Darden T. Efficient treatment of fixed and induced dipolar interactions Materials Research Society Symposium - Proceedings. 653: Z7.22.1-Z7.22.6. DOI: 10.1557/Proc-653-Z7.22  0.648
2001 Sagui C, Darden T. Multigrid methods for classical molecular dynamics simulations of biomolecules Journal of Chemical Physics. 114: 6578-6591. DOI: 10.1063/1.1352646  0.658
2000 Orlikowski D, Sagui C, Somoza A, Roland C. Phase separation and elastic fields: Three dimensional simulations of a phase field model Materials Research Society Symposium - Proceedings. 580: 21-26. DOI: 10.1557/Proc-580-21  0.357
2000 Toukmaji A, Sagui C, Board J, Darden T. Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions Journal of Chemical Physics. 113: 10913-10927. DOI: 10.1063/1.1324708  0.648
1999 Sagui C, Darden TA. Molecular dynamics simulations of biomolecules: long-range electrostatic effects. Annual Review of Biophysics and Biomolecular Structure. 28: 155-79. PMID 10410799 DOI: 10.1146/Annurev.Biophys.28.1.155  0.656
1999 Orlikowski D, Sagui C, Somoza A, Roland C. Large-scale simulations of phase separation of elastically coherent binary alloy systems Physical Review B - Condensed Matter and Materials Physics. 59: 8646-8659. DOI: 10.1103/Physrevb.59.8646  0.331
1998 Sagui C, Orlikowski D, Somoza AM, Roland C. Three-dimensional simulations of Ostwald ripening with elastic effects Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 58. DOI: 10.1103/Physreve.58.R4092  0.334
1995 Sagui C, Desai RC. Late-stage kinetics of systems with competing interactions quenched into the hexagonal phase Physical Review E. 52: 2807-2821. DOI: 10.1103/Physreve.52.2807  0.317
1994 Sagui C, Somoza AM, Desai RC. Spinodal decomposition in an order-disorder phase transition with elastic fields Physical Review E. 50: 4865-4879. DOI: 10.1103/Physreve.50.4865  0.327
1994 Sagui C, Desai RC. Kinetics of phase separation in two-dimensional systems with competing interactions Physical Review E. 49: 2225-2244. DOI: 10.1103/Physreve.49.2225  0.312
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