Publications: Celeste Sagui
1. A. Cesaro and C. Sagui, Eect of chain aggregation and ionic interactions on the proton dissociation equilibria of weak polyacids, Makromol. Chem., Macromol. Symp. 58, 39 (1992). 2. R.C. Desai, C. Sagui and K.R. Elder, Kinetics of phase transitions in two dimensional systems with competing interactions; NATO ASI proceedings, Structure and Dynamics of Supramolecular Aggregates, ed. S.H.Chen, J.S. Huang and P. Tartaglia (1992), Kluwer Academic Publishers. 3. C. Sagui and R.C. Desai, Kinetics of topological defects in systems with competing interactions, Phys. Rev. Lett. 71, 3995 (1993). 4. C. Sagui, A.M. Somoza, C. Roland and R.C. Desai, Phase separation in the presence of a surface, J. Phys. A 26, Letter 1163 (1993). 5. C. Sagui and R.C. Desai, Kinetics of phase separation in two dimensional systems with competing interactions, Phys. Rev. E 49, 2225 (1994). 6. C. Sagui, A.M. Somoza and R.C. Desai, Spinodal decomposition in an order-disorder phase transition with elastic elds, Phys. Rev. E. 50, 4865 (1994). 7. C. Sagui and R.C. Desai, Ostwald ripening in systems with competing interactions, Phys. Rev. Lett. 74, 1119 (1995). 8. C. Sagui and R.C. Desai, Late-stage kinetics of systems with competing interactions quenched into the hexagonal phase, Phys. Rev. E. 52, 2807 (1995). 9. C. Sagui and R.C. Desai, Eects of long-range repulsive interactions on Ostwald ripening, Phys. Rev. E 52, 2822 (1995). 10. R.C. Desai and C. Sagui, Kinetics of phase ordering in systems with competing interactions, J. Magn. Magn. Mater. 149, 87 (1995). 11. A.M. Somoza and C. Sagui, Spinodal decomposition in an order-disorder transition: Eect of interfacial properties, Phys. Rev. E 53, 5101 (1996). 12. A.M. Somoza, C. Sagui and C. Roland, Kinetics of an order-disorder phase transition with topological defects, Phys. Rev. E. 54, 4775 (1996). 13. C. Sagui, D. Stinson OGorman and M. Grant, Nucleation and Growth: Decay of a Metastable State, Phys. Rev. E. 56, Rapid Communication 21 (1997). 14. C. Sagui, D. Stinson OGorman and M. Grant, Nucleation, Growth and Coarsening in Phase-Separating Systems, Scanning Microscopy International, ed. J.D. Fairing, G.M. Roomans and O.Johari, 11, 3-8 (1997). 15. J.D. Shore, D. Ronis, L. Piche, C. Sagui and M. Grant, Flow of Polymer Melts, Physics in Canada 53, 166 (1997). 16. C. Sagui, D. Orlikowski, A. Somoza and C. Roland, Three-Dimensional Simulations of Ostwald Ripening with Elastic Eects, Phys. Rev. E. 58, Rapid Communication 4092 (1998). 17. C. Sagui, D. Stinson OGorman and M. Grant, Phase Separation: From the Initial Nucleation Stage to the Final Ostwald Ripening Regime, Mat. Res. Soc. Bull. 481, 125 (1998). 18. D. Orlikowski, C. Sagui, A. Somoza and C. Roland, Three-Dimensional Simulations of Phase Separation in Model Alloy Systems with Elasticity, Mat. Res. Soc. Symp. Proc. 481, 255 (1998). 19. C. Sagui, L. Pich, A. Sahnoune, and M. Grant, Elastic Eects on the Foaming of Thermoplastics, Phys. Rev. e E 58, 4654 (1998). 20. D. Orlikowski, C. Sagui, A. Somoza and C. Roland, Large-scale Simulations of Phase Separation in Elastically Coherent Binary Alloy Systems, Phys. Rev. B 59, 8646 (1999). 21. C. Sagui and M. Grant, Theory of Nucleation and Growth during Phase Separation, Phys. Rev. E 59, 4175 (1999). 22. C. Sagui and T. Darden, Molecular Dynamics Simulations of Biomolecules: Long-range Electrostatic Eects, Annu. Rev. Biophys. Biomol. Struct. 28, 155 (1999).

23. C. Sagui and T. Darden, P3M and PME: A Comparison of the Two Methods, Simulation and Theory of Electrostatic Interactions in Solution, ed. L.R. Pratt and G. Hummer, AIP (1999). 24. D. Orlikowski, C. Sagui, A. Somoza and C. Roland, Two and Three-Dimensional Simulations of phase separation of elastically coherent binary alloys subject to external stresses, Phys. Rev. B 62, 3160 (2000). 25. D. Orlikowski, C. Sagui, A. Somoza and C. Roland, Phase Separation and Elastic Fields: Three-Dimensional Simulations of a Phase Field Model, Mat. Res. Soc. Symp. Proc. 580, 21 (2000). 26. A. Toukmaji, C. Sagui, J. A. Board and T. Darden, Ecient particle-mesh Ewald based approach to xed and induced dipolar interactions, J. Chem. Phys. 113, 10913 (2000). 27. A.M. Somoza, C. Sagui and C. Roland, Liquid Crystal Phases of capped carbon nanotubes, Phys. Rev. B 63, Rapid Communication 81403 (2001). 28. C. Sagui and T. Darden, Multigrid Methods for Classical Molecular Dynamics Simulations of Biomolecules, J. Chem. Phys. 114, 6578 (2001). 29. C. Sagui and T. Darden, Ecient Treatment of Fixed and Induced Dipolar Interactions, Mat. Res. Soc. Symp. Proc. 653, Z7.22 (2001). 30. D.H. Herce, T. Darden and C. Sagui, Calculation of ionic charging free energies in simulation systems with atomic charges, dipoles and quadrupole, J. Chem. Phys. 119, 7621 (2003). This paper was selected for the October 15, 2003 issue of Virtual Journal of Biological Physics Research, APS and AIP. 31. C. Sagui, L.G. Pedersen and T. Darden, Towards an accurate representation of electrostatics in classical force elds: Ecient implementation of multipolar interactions in biomolecular simulations, J. Chem. Phys. 120, 73 (2004). 32. C. Sagui, P. Pomorski, T. Darden and C. Roland, Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations, J. Chem. Phys. 120, 4530 (2004). This paper was selected for the March 1, 2004 issue of Virtual Journal of Biological Physics Research, APS and AIP. 33. J.G. Lee, C. Sagui, and C. Roland, First Principles Investigation of Vancomycin and Teicoplanin Binding to Bacterial Cell Wall Termini, J. Am. Chem. Soc. (Communication) 126, 8384 (2004). 34. J. Baucom, T. Transue, M.A. Fuentes-Cabrera, J.M. Krahn, T. Darden and C. Sagui, Molecular dynamics simulations of the d(CCAACGTTGG)2 decamer in crystal environment: comparison of atomic point-charge, extra-point and polarizable force elds, J. Chem. Phys. 121, 6998 (2004). This paper was selected for the October 15, 2004 issue of Virtual Journal of Biological Physics Research, APS and AIP. 35. D.H. Herce, L. Perera, T. Darden and C. Sagui, Surface solvation for an ion in a water cluster, J. Chem. Phys. 122, 024513 (2005). This paper was selected for the January 1, 2005 issue Virtual Journal of Biological Physics Research, APS and AIP. 36. C. Sagui, E. Asciutto and C. Roland, New and Exotic Self-Organized Patterns for Modulated Systems, NanoLetters 5, 389 (2005). 37. C. Sagui, C. Roland, L.G. Pedersen, and T.A. Darden, New distributed multipole methods for accurate electrostatics in large-scale biomolecular simulations, in New Algorithms for Macromolecular Simulations, edited by B. Leimkuhler, C. Chipot, R. Elber, A. Laaksonen, A. Mark, T. Schlick, C. Schuette, and R. Skeel, Lecture Notes in Computational Science and Engineering 49, Springer Verlag (Berlin 2005). 38. J.-G. Lee, C. Sagui, and C. Roland, Quantum chemistry simulations of glycopeptide antibiotics, in New Algorithms for Macromolecular Simulations, edited by B. Leimkuhler, C. Chipot, R. Elber, A. Laaksonen, A. Mark, T. Schlick, C. Schuette, and R. Skeel, Lecture Notes in Computational Science and Engineering 49, Springer Verlag (Berlin, 2005). 39. E. Asciutto, C. Roland and C. Sagui, Self-assembled patterns and strain-induced instabilities for modulated systems , Phys. Rev. E 72, 021504 (2005). This paper was selected for the August 29, 2005 issue of Virtual Journal of Nanoscale Science and Technology, APS and AIP. 40. E. Asciutto and C. Sagui, Exploring intramolecular reactions in complex systems with metadynamics: The case of the malonate anions, J. Phys. Chem. A 109, 7682 (2005). 41. J.-G. Lee, C. Sagui, and C. Roland, Quantum simulations of the structure and binding of glycopeptide antibiotic aglycons to cell wall analogs, J. Phys. Chem. B 109, 20588 (2005).

42. J.-G. Lee, E. Asciutto, V. Babin, C. Sagui, T. Darden, and C. Roland, Deprotonation of solvated formic acid: Car-Parrinello and Metadynamics simulations, J. Phys. Chem. B 110, 2325 (2006). 43. 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). 44. V. Babin, J. Baucom, T.A. Darden, and C. Sagui, Molecular dynamics simulations of polarizable DNA in crystal environment, Inter. J. Quantum Chem. 106, 3260-3269 (2006). 45. V. Babin, C. Roland, T.A. Darden, and C. Sagui, The free energy landscape of small peptides as obtained from metadynamics with umbrella sampling corrections, J. Chem. Phys. 125, 2049096 (2006). This paper was selected for the December 1, 2006 issue of Virtual Journal of Biological Physics Research, APS and AIP. 46. P. Pomorski, Kh. Odbadrakh, C. Sagui, and C. Roland, Nonequilibrium Greens function modeling of the quantum transport of molecular electronic devices, in Molecular and Nano Electronics: Analysis, Design, and Simulation, ed. J. Seminario (Elsevier, 2007). 47. K. Odbadrakh, X. Luo, J. -G. Lee, C. Sagui and C. Roland, Theoretical investigation of the interaction of glycine with diamond C(100) and C(111) (2x1) surfaces, J. Phys. Chem. C 111, 12760-12767 (2007). 48. M. Karttunen, J. Rottler, I. Vattulainen and C. Sagui, Electrostatics in biomolecular simulations: Where are we now and where are we heading?, in Computational Modeling of Membrane Bilayers, Current Topics in Membranes 60, 49-89 (2008). 49. X. Luo, G. Qian, C. Sagui and C. Roland, Amino acid adsorption on the Si(100) surface: the case of glycine, J. Phys. Chem. C 112, 2640-2648 (2008). 50. V. Babin, C. Roland, and C. Sagui, Adaptively biased molecular dynamics for free energy calculations, J. Chem. Phys. 128, 134101 (2008). This paper was selected for the April 15, 2008 issue of Virtual Journal of Biological Physics Research, APS and AIP. 51. V. Babin, V. Karpusenka, M. Moradi, C. Roland, and C. Sagui, Adaptively Biased Molecular Dynamics: An Umbrella Sampling Method with a Time Dependent Potential, Inter. J. Quantum Chem., 109, 3666-3678 (2009). 52. M. Moradi, V. Babin, C. Roland, T.A. Darden and C. Sagui, Conformations and free energy landscapes of polyproline peptides, Proc. Natl. Acad. Sci. USA 106, 20746-20751 (2009). 53. V Babin and C. Sagui, Conformational free energies of methyl--L-iduronic and methyl--D-glucuronic acids in water, J. Chem. Phys. 132, 104108 (2010). 54. M. Moradi, V. Babin, C. Roland and C. Sagui, A classical molecular dynamics investigation of the free energy and structure of short polyproline conformers, J. Chem. Phys., , (2010). 55. M. Moradi, J.-G. Lee, V. Babin, C. Roland and C. Sagui, Free energy and structure of polyproline peptides: an ab initio and classical molecular dynamics investigation, Inter. J. Quantum Chem., , (2010). 56. J.-G. Lee, C. Sagui and C. Roland, Dimerization of vancomycin-group antibiotics and the cooperative eect: Ab initio QM estimates by means of a divide-and-conquer approach, Inter. J. Quantum Chem., , (2010). 57. J.-G. Lee, C. Sagui, and C. Roland, Vancomycin dimerization and the electrostatic contribution to the cooperative eect, (2010).