The central theme, which threads through the entire book, concerns computational modeling methods for water. Modeling results for pure liquid water, water near ions, water at interfaces, water in biological microsystems, and water under other types of perturbations such as laser fields are described. Connections are made throughout the book with statistical mechanical theoretical methods on the one hand and with experimental data on the other. The book is expected to be useful not only for theorists and computer analysts interested in the physical, chemical, biological and geophysical aspects of water, but also for experimentalists in these fields.
The central theme, which threads through the entire book, concerns computational modeling methods for water. Modeling results for pure liquid water, water near ions, water at interfaces, water in biological microsystems, and water under other types of perturbations such as laser fields are described. Connections are made throughout the book with statistical mechanical theoretical methods on the one hand and with experimental data on the other. The book is expected to be useful not only for theorists and computer analysts interested in the physical, chemical, biological and geophysical aspects of water, but also for experimentalists in these fields.
The interaction of water at organic surfaces or interfaces is of fundamental and technological interest and importance in chemistry, physics and biology. Progress towards an in-depth, molecular interpretation of the structure and dynamics of interfacial water needs a range of novel experimental and simulation techniques. We are now reaching the stage at which we understand, at the molecular level, the mutual perturbation at a macromolecule/water interface. The aims of this book are to provide with a comprehensive background to the properties of bulk water at the microscopic level and with a substantial account of the theoretical and experimental contributions which have been done to understand the role of water in various systems from some model systems to the more complex ones such as the biological systems.
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Edited by renowned protein scientist and bestselling author Roger L. Lundblad, with the assistance of Fiona M. Macdonald of CRC Press, this fourth edition of the Handbook of Biochemistry and Molecular Biology represents a dramatic revision — the first in two decades — of one of biochemistry's most referenced works. This edition gathers a wealth of information not easily obtained, including information not found on the web. Offering a molecular perspective not available 20 years ago, it provides physical and chemical data on proteins, nucleic acids, lipids, and carbohydrates. Presented in an organized, concise, and simple-to-use format, this popular reference allows quick access to the most frequently used data. Covering a wide range of topics, from classical biochemistry to proteomics and genomics, it also details the properties of commonly used biochemicals, laboratory solvents, and reagents. Just a small sampling of the wealth of information found inside the handbook: Buffers and buffer solutions Heat capacities and combustion levels Reagents for the chemical modification of proteins Comprehensive classification system for lipids Biological characteristics of vitamins A huge variety of UV data Recommendations for nomenclature and tables in biochemical thermodynamics Guidelines for NMR measurements for determination of high and low pKa values Viscosity and density tables Chemical and physical properties of various commercial plastics Generic source-based nomenclature for polymers Therapeutic enzymes About the Editors: Roger L. Lundblad, Ph.D. Roger L. Lundblad is a native of San Francisco, California. He received his undergraduate education at Pacific Lutheran University and his PhD degree in biochemistry at the University of Washington. After postdoctoral work in the laboratories of Stanford Moore and William Stein at the Rockefeller University, he joined the faculty of the University of North Carolina at Chapel Hill. He joined the Hyland Division of Baxter Healthcare in 1990. Currently Dr. Lundblad is an independent consultant and writer in biotechnology in Chapel Hill, North Carolina. He is an adjunct Professor of Pathology at the University of North Carolina at Chapel Hill and Editor-in-Chief of the Internet Journal of Genomics and Proteomics. Fiona M. Macdonald, Ph.D., F.R.S.C. Fiona M. Macdonald received her BSc in chemistry from Durham University, UK. She obtained her PhD in inorganic biochemistry at Birkbeck College, University of London, studying under Peter Sadler. Having spent most of her career in scientific publishing, she is now at Taylor and Francis and is involved in developing chemical information products.
The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
This volume is the second edition of the first-ever elementary book on the Langevin equation method for the solution of problems involving the Brownian motion in a potential, with emphasis on modern applications in the natural sciences, electrical engineering and so on. It has been substantially enlarged to cover in a succinct manner a number of new topics, such as anomalous diffusion, continuous time random walks, stochastic resonance etc, which are of major current interest in view of the large number of disparate physical systems exhibiting these phenomena. The book has been written in such a way that all the material should be accessible to an advanced undergraduate or beginning graduate student. It draws together, in a coherent fashion, a variety of results which have hitherto been available only in the form of research papers or scattered review articles.
This thesis highlights the study into the structures and dynamics of interfacial water, which is a cutting edge issue in condensed matter physics. Using the first principles calculation, classical molecular dynamics simulation and the simulation of atomic force microscopy (AFM), combined with the experimental results of AFM, the book systematically studies interfacial water at the atomic scale, especially the structure and growth mechanism of two-dimensional ice on hydrophobic Au (111) surface, the structure and the interconversion of the Eigen/Zundel hydrated proton on the Au(111) and Pt(111) surfaces, the microstructure and the hydration effect of the diffusion of ion hydrates on NaCl surface. This book displays the atomic scale information about the interaction between water and surface, and achieves many innovative results. Furthermore, the research methods included in this book can be further extended to study the more complex interfacial systems.
This book highlights some of the latest advances in nanotechnology and nanomaterials from leading researchers in Ukraine, Europe and beyond. It features contributions presented at the 9th International Science and Practice Conference Nanotechnology and Nanomaterials (NANO2021), which was held on August 25–28, 2021 at Lviv Polytechnic National University, and was jointly organized by the Institute of Physics, the National Academy of Sciences of Ukraine, Lviv Polytechnic National University, University of Tartu (Estonia), University of Turin (Italy), Pierre and Marie Curie University (France), European Profiles S.A. (Greece), Representation of the Polish Academy of Sciences in Kyiv, University of Angers (France), Ruprecht Karl University of Heidelberg (Germany). Internationally recognized experts from a wide range of universities and research institutions share their knowledge and key findings on material properties, behavior, and synthesis. This book’s companion volume also addresses topics such as nano-optics, energy storage, and biomedical applications.
