QSAR is a growing field because available computing power is continuously increasing, QSAR’s potential is enormous, limited only by the quantity and quality of the available experimental input, which are also continuously improving. The number of possible structures for the design of new organic compounds is difficult to imagine, and QSAR helps to predict their activities even before synthesis.
The book provides a wealth of valuable information and:
• Presents an overview of recent developments in QSAR methodologies along with a brief history of QSAR
• Covers the available web resource tools and in silico techniques used in virtual screening and drug discovery processes, compiling an extensive review of web resources in the following categories: databases related to chemical compounds, drug targets, and ADME/toxicity prediction; molecular modeling and drug designing; virtual screening; pharmacophore generation; molecular descriptor calculation software; software for quantum mechanics; ligand binding affinities (docking); and software related to ADME/toxicity prediction
• Reviews the rm2 as a more stringent measure for the assessment of model predictivity compared to traditional validation metrics, being specifically important since validation is a crucial step in any QSAR study
• Presents linear model improvement techniques that take into account the conformation flexibility of the modeled molecules
• Summarizes the building processes of four different pharmacophore models: common-feature, 3D-QSAR, protein-, and protein-ligand complexes
• Shows the role of different conceptual density functional theory based chemical reactivity descriptors, such as hardness, electrophilicity, net electrophilicity, and philicity in the design of different QSAR/QSPR/QSTR models
• Reviews the use of chemometrics in PPAR research highlighting its substantial contribution in identifying essential structural characteristics and understanding the mechanism of action
• Presents the structures and QSARs of antimicrobial and immunosuppressive cyclopeptides, discussing the balance of antimicrobial and haemolytic activities for designing new antimicrobial cyclic peptides
• Shows the relationship between DFT global descriptors and experimental toxicity of a selected group of polychlorinated biphenyls, exploring the efficacy of three DFT descriptors
• Reviews the applications of Quantitative Structure-Relative Sweetness Relationships (QSRSR), showing that the last decade was marked by an increase in the number of studies regarding QSAR applications for both understanding the sweetness mechanism and synthesizing novel sweetener compounds for the food additive industry
The wide coverage makes this book an excellent reference for those in chemistry, pharmacology, and medicine as well as for research centers, governmental organizations, pharmaceutical companies, and health and environmental control organizations.
The future is likely to witness tensions and oppositions between centrifugal and centripetal forces; and tendencies towards globalisation allow some to suggest that culture is becoming increasingly uniform. This book illustrates the narrowness and reductiveness of such suggestions, and underlines the importance of embracing centrifugal forces. Central to this, and to the practices argued for in this book, is the need for greater intercultural awareness on the part of teachers, curriculum planners, teacher educators and, of course, their students. The book explores major hindrances to communication in the way in which we over-generalise, stereotype and reduce the people with whom we communicate to something different or less than they are.
This volume, Recent Advances in High Temperature PEM Fuel Cells, provides an up-to-date progress of High Temperature Polymer Electrolyte Membrane Fuel Cells (HTPEMFCs), including three critical subjects for this type of fuel cells: Membrane Electrode Assembly (MEA) development, stack development and systems development. The MEA and stack development sections cover the recent advances in this area and highlight the areas in most need of improvement. The systems development section focuses on stationary systems, mainly Combined Heat and Power (CHP), based on HTPEMFCs. Finally the conclusions summarize the recent advances of HTPEMFCs in all these areas and provide some insights for future developments.
Prof. Bruno G. Pollet, Series EditorPresents the most current knowledge in membrane electrode assembly, stack, and systems development for HTPEMFCsHighlights the areas that need improvement in electrode assembly and stack developmentExamines stationary high temperature PEMFC systems, including CHP
The study of unsaturated soil is a practical subject, linking fundamental science to nature. Soils in general are inherently variable and their behaviour is not easy to analyse or predict, and unsaturated soils raise the complexity to a higher level. Even amongst practicing engineers, there is often lack of awareness of the intricacies of the subject. This book offers a perspective of unsaturated soils based on recent research and demonstrates how this dovetails with the general discipline of soil mechanics.
Following an introduction to the basic soil variables, the phases, the phase interactions and the relevance of soil structure, an up-to-date review of laboratory testing techniques is presented. This includes suction measurement and control techniques in triaxial cell testing. This is followed by an introduction to stress state variables, critical state and theoretical models in unsaturated soils.
A detailed description of the thermodynamic principles as applied to multi-phase materials under equilibrium conditions follows. These principles are then used to explore and develop a fundamental theoretical basis for analysing unsaturated soils. Soil structure is broken down into its component parts to develop equations describing the dual stress regime. The critical state strength and compression characteristics of unsaturated soils are examined and it is shown how the behaviour may be viewed as a three-dimensional model in dimensionless stress-volume space. The analysis is then extended to the work input into unsaturated soils and the development of conjugate stress, volumetric and strain-increment variables. These are used to examine the micromechanical behaviour of kaolin specimens subjected to triaxial shear strength tests and lead to observations not detectable by other means.
Unsaturated Soils: A fundamental interpretation of soil behaviour covers a rapidly advancing area of study, research and engineering practice and offers a deeper appreciation of the key characteristics of unsaturated soil. It provides students and researchers with a framework for understanding soil behaviour and demonstrates how to interpret experimental strength and compression data.provides engineers with a deeper appreciation of key characteristics of unsaturated soils covers a rapidly advancing area of study, research and engineering practice provides students and researchers a framework for understanding soil behaviour shows how to interpret experimental data on strength and compression the limited number of books on the subject are all out of date
The book presents the developments of advanced polyblends and the respective tools to characterize and predict the material properties and behavior. It provides important original and theoretical experimental results that use non-routine methodologies often unfamiliar to many readers. Furthermore chapters on novel applications of more familiar experimental techniques and analyses of composite problems are included, which indicate the need for the new experimental approaches that are presented.
This new book:
• Provides an up-to-date and thorough exposition of the present state of the art of polyblends and composites
• Familiarizes the reader with new aspects of the techniques used in the examination of polymers, emphasizing plastic technology and rubber technology
• Describes the types of techniques now available to the polymer chemist and technician and discusses their capabilities, limitations, and applications
• Provides a balance between materials science and the mechanics aspects, basic and applied research, and high-technology and high-volume (low-cost) composite development
Entrepreneurs and professionals engaged in production of as well as research and development in polymers will find the information presented here valuable and informative.
A wide range of nanomaterials have been developed in the past decade using cavitation or coupling cavitation with other techniques such as microwave, photochemistry, and electrochemistry, resulting in nanomaterials with unique morphologies, reduced size, narrow size distribution, and innumerous advantages. While a few currently available books deal with the fundamental aspects of cavitation and sonochemistry, this book is devoted specifically to the technologically important nanomaterials obtained by cavitation.
The text first overviews important background material, like physical network architecture, network protocols, the Open Systems Interconnection (OSI) model, streams in .NET, and stream access. Also covered in detail: socket programming complete with introduction, and descriptions for use in .NET.
Finally, the book explores Internet programming, with a look at HTTP—the underlying protocol of e-mail and Internet. By the end of the book, you will also have learned to secure network communications in .NET.