The focus of our research is in the molecular modeling of biointerphases. Our work is aimed at the fundamental understanding of the properties of complex molecular systems that encompass problems at the interface between medicine, biology, chemistry, physics and materials science. Our group concentrates on the development and application of theoretical approaches that enable the study of the systems of interest at the molecular level. The results of these studies are then used in the design of optimal materials that interact with biological environments, Most of our projects are carried out in close collaboration with experimental collaborators. Our theoretical work has the dual purpose of: 1) the fundamental understanding of what are the molecular factors that determine the properties and behavior of the interactions between biological environments and synthetic systems, and 2) the ability to predict in a quantitative way experimental systems in order to use the theoretical approaches as a device tool for the engineer of new materials, such as biocompatible materials and drug carriers.
"Molecular Theory of Weak Polyelectrolyte Gels: The Role of pH and Salt Concentration”, Gabriel S. Longo, Monica Olvera de la Cruz and Igal Szleifer, Macromolecules, 44, 147-158 (2011).
"Polymer regulated pattern formation in pseudo-2D arrays of a fullerene derivative at the solution-air interface”, Shani Eliyahu, Chunlai Ren, Igal Szleifer and Rachel Yerushalmi Rozen, J. Polym. Sci., Part B: Polym. Phys., 49, 516-522 (2011).
"How and why nanoparticles curvature regulates the apparent pKa of the coating ligand”, Dawei Wang, Rikkert Nap, Istvan Lagzi, Bartlomiej Kowalczyk, Shuangbing Han, Bartosz Grzybowski and Igal Szleifer, J. Amer. Chem. Soc., 133, 2192-2197 (2011).
"Interleaflet Coupling and Domain Registry in Phase-Separated Lipid Bilayers”, G. Garbs Putzel, Mark J. Uline, Igal Szleifer and M. Schick, Biophys. J., 100, 996-1004 (2011).
"Halide Affinity for the Water-Air Interface in Aqueous Solutions of Mixtures of Sodium Salts”, Ivan Gladich, Paul B. Shepson, Marcelo A. Carignano and Igal Szleifer, J. Phys. Chem. A, 115, 5895-5899 (2011).
"Specific Salt Effects on Poly(ethylene oxide) Electrolyte Solutions”, Chun-lai Ren, Wen-de Tian, Igal Szleifer and Yu-qiang Ma, Macromolecules, 44, 1719-1727 (2011).
"Effects of Salt Concentration on Charge Regulation in Tethered Polyacid Monolayers”, Mark J. Uline, Yitzhak Rabin and Igal Szleifer, Langmuir, 27, 4679-4689 (2011).
"Theoretical Studies of the Phase Behavior of DPPC Bilayers in the Presence of Macroions”, Doris Grillo, Monica Olvera de la Cruz and Igal Szleifer, Soft Matter, 7, 4672-4679 (2011).
"Crowding-induced structural alterations of random-loop chromosome model”, Jun Soo Kim, Vadim Backman, and Igal Szleifer, Phys. Rev. Lett., 106, 168102(1-4) (2011).
Morphology Control of Hairy Nanopores”, Orit Peleg, Mario Tagliazucchi, Martin Krger, Yitzhak Rabin and Igal Szleifer, ACS Nano, 6, 4737-4747 (2011).
"Prompting Physicians to Address a Daily Checklist and Process of Care and Clinical Outcomes: A Single-Site Study", Curtis H. Weiss, Farzad Moazed, Colleen A. McEvoy, Benjamin D. Singer, Igal Szleifer, Lus A. N. Amaral, Mary Kwasny, Charles M. Watts, Stephen D. Persell, David W. Baker, Jacob I. Sznajder, and Richard G. Wunderink, American Journal of Respiratory and Critical Care Medicine, 184, 680-686 (2011).
"Anomalies in supercooled NaCl aqueous solutions: a microscopic perspective”, Mara Paula Longinotti, Marcelo A. Carignano, Igal Szleifer, and Horacio Corti, J. Chem. Phys., 134, 244510(1-6) (2011).
"Structural Effects and Translocation of Doxorubicin in a DPPC/Chol Bilayer: The Role of Cholesterol”, Tyrone J. Yacoub, Allam S. Reddy and Igal Szleifer, Biophys. J., 101, 378-385 (2011)
"Temperature Dependence of Critical Nucleus Size”, Rodolfo Pereyra, Igal Szleifer and Marcelo A. Carignano, J. Chem. Phys., 135, 034508 (1-5) (2011).
"Structural and Dynamical Characteristics of Peptoid Oligomers with Achiral Aliphatic Side Chains Studied by Molecular Dynamics Simulation", Sung Hyun Park and Igal Szleifer, J. Phy. Chem. B, 115, 10967-10975 (2011).
"Lysozyme Adsorption on Polyethylene Surfaces: Why Are Long Simulations Needed?”, T. Wei, M. A. Carignano, and I. Szleifer, Langmuir, 27, 12074-12081 (2011).