Biomembrane Simulations

Max L. Berkowitz, PhD, is a Professor in the Department of Chemistry at the University of North Carolina, Chapel Hill. He earned his PhD from the Weizmann Institute of Science. His research interests include studies of the structural and dynamical properties of aqueous ionic solutions, structure and dynamics of biomembranes, and influence of cavitation effect on biomembranes. He has given numerous invited talks and presentations and is an author or a co-author of more than150 peer-reviewed journal publications. He is a Fellow of the American Physical Society.

• ContentsSeries Preface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ixAbout the Editor. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xiContributors . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xiii1. Force Fields for Biomembranes Simulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1Alexander P. Lyubartsev and Alexander L. Rabinovich2. Mesoscopic Particle-Based Modeling of Self-Assembled Lipid Membranes . . . . . . . . . . . . . . 27Mohamed Laradji and Maria Maddalena Sperotto3. Continuum Elastic Description of Processes in Membranes . . . . . . . . . . . . . . . . . . . . . . . . . . 51Alexander J. Sodt4. Water between Membranes: Structure and Dynamics. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 69Sotiris Samatas, Carles Calero, Fausto Martelli, and Giancarlo Franzese5. Simulation Approaches to Short-Range Interactions between Lipid Membranes . . . . . . . . . . 89Matej Kanduč, Alexander Schlaich, Bartosz Kowalik, Amanuel Wolde-Kidan,Roland R. Netz, and Emanuel Schneck6. Free-Energy Calculations of Pore Formation in Lipid Membranes . . . . . . . . . . . . . . . . . . . . 109N. Awasthi and J. S. Hub7. Free Energy Calculation of Membrane Translocation: What Works When, and Why?. . . . . 125Nihit Pokhrel and Lutz Maibaum8. Theories and Algorithms for Molecular Permeation through Membranes. . . . . . . . . . . . . . . 145Alfredo E. Cardenas and Ron Elber9. Nanoparticle–Membrane Interactions: Surface Effects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 163G. Rossi, S. Salassi, F. Simonelli, A. Bartocci, and L. Monticelli10. Simulations of Membranes Containing General Anesthetics . . . . . . . . . . . . . . . . . . . . . . . . . 177Pál Jedlovszky11. Cation-Mediated Nanodomain Formation in Mixed Lipid Bilayers . . . . . . . . . . . . . . . . . . . 199Sai J. Ganesan, Hongcheng Xu, and Silvina Matysiak12. Molecular Dynamics Simulations of Gram-Negative Bacterial Membranes . . . . . . . . . . . . 213Syma Khalid, Graham Saunders, and Taylor HaynesIndex . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 223