This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologically active novel molecular entities. It presents a clear concept of the molecular mechanism of different drug targets and explores methods to help understand drug resistance. In addition, it includes chapters dedicated to natural-product- derived medicines, combinatorial drug discovery, the CryoEM technique for structure-based drug design and big data in drug discovery. The book offers an invaluable resource for graduate and postgraduate students, as well as for researchers in academic and industrial laboratories working in the areas of chemoinformatics, medicinal and pharmaceutical chemistry and pharmacoinformatics.

This book provides a modern and easy-to-understand introduction to the chemical equilibria in solutions. It focuses on aqueous solutions, but also addresses non-aqueous solutions, covering acid-base, complex, precipitation and redox equilibria. The theory behind these and the resulting knowledge for experimental work build the foundations of analytical chemistry. They are also of essential importance for all solution reactions in environmental chemistry, biochemistry and geochemistry as well as pharmaceutics and medicine. Each chapter and section highlights the main aspects, providing examples in separate boxes. Questions and answers are included to facilitate understanding, while the numerous literature references allow students to easily expand their studies.

The second edition defines the tools used in QA/QC, especially the application of statistical tools during analytical data treatment. Clearly written and logically organized, it takes a generic approach applicable to any field of analysis. The authors begin with the theory behind quality control systems, then detail validation parameter measurements, the use of statistical tests, counting the margin of error, uncertainty estimation, traceability, reference materials, proficiency tests, and method validation. New chapters cover internal quality control and equivalence method, changes in the regulatory environment are reflected throughout, and many new examples have been added to the second edition.

As a byproduct of historical development, there are different, unrelated systems of nomenclature for "inorganic chemistry," "organic chemistry," "polymer chemistry," "natural products chemistry," etc. With each new discovery in the laboratory, as well as each new theoretical proposal for a chemical, the lines that traditionally have separated these "distinct" subsets of matter continually grow more blurred. This lack of uniformity in characterizing and naming chemicals increases the communication difficulties between differently trained chemists, as well as other scientists, and greatly impedes progress. With the set of known chemicals numbering over 42,000,000 (in Chemical Abstracts' data base) and continually growing (about 2,000 new additions every day), the desirability for a unified system for naming all chemicals simultaneously grows. Moreover, in order to meet the requirements of disparate groups of scientists, and of society in general, the name assigned to a given chemical should, not only uniquely describe that substance, but also should be a part of a readily recognizable order for the entire field. For these purposes, a topology-based "bi-parametric" system of nomenclature is herein proposed.
- In this book, a new nomenclature system is proposed
- The new nomenclature is applicable to a three dimensional world, and is internally consistent
- This nomenclature unifies ALL branches of chemistry, removing the need for various presently existing sets of rules

Clinical research is heavily regulated and involves coordination of numerous pharmaceutical-related disciplines. Each individual trial involves contractual, regulatory, and ethics approval at each site and in each country. Clinical trials have become so complex and government requirements so stringent that researchers often approach trials too cautiously, convinced that the process is bound to be insurmountably complicated and riddled with roadblocks. A step back is needed, an objective examination of the drug development process as a whole, and recommendations made for streamlining the process at all stages. With Intelligent Drug Development, Michael Tansey systematically addresses the key elements that affect the quality, timeliness, and cost-effectiveness of the drug-development process, and identifies steps that can be adjusted and made more efficient. Tansey uses his own experiences conducting clinical trials to create a guide that provides flexible, adaptable ways of implementing the necessary processes of development. Moreover, the processes described in the book are not dependent either on a particular company structure or on any specific technology; thus, Tansey's approach can be implemented at any company, regardless of size. The book includes specific examples that illustrate some of the ways in which the principles can be applied, as well as suggestions for providing a better context in which the changes can be implemented. The protocols for drug development and clinical research have grown increasingly complex in recent years, making Intelligent Drug Development a needed examination of the pharmaceutical process.

Bridging Scales in Modelling and Simulating Reacting Flows, Part I , Volume 52 presents key methods to bridge scales in the simulation of reacting single phase flows. New sections in the updated release include topics such as quadrature-based moment methods for multiphase chemically reacting flows, the collaboration of experiments and simulations for the development of predictive models, a simulation of turbulent coalescence and breakage of bubbles and droplets in the presence of surfactants, a section on salts and contaminants, and information on the numerical simulation of reactive flows.

Catalytic Amination for N-Alkyl Amine Synthesis provides a useful survey of this key type of reaction for chemistry researchers in academia and industry. Beginning with an introduction to amination and the development of the field, the book focuses on useful and high potential methods, such as the catalytic amination of alcohol with homogeneous and heterogeneous catalysts, the coupling reaction of olefin and amine, and the reductive amination of carbon dioxide with different reducing agents. The work also discusses two key examples of one-pot synthesis, the oxidative amination of alkane and amine and synthesis of N-alkyl amine with nitrobenzene and nitrile as starting materials. Valuable for chemists, materials scientists, chemical engineers and others, the book offers a unique overview of this growing area and its future possibilities.

There is much scientific interest in ice, both because of its unique and intriguing properties and because of its importance in the natural environment. This book is written for professional scientists and engineers, and is the only currently available book of its kind. It describes the physical properties of ice, interprets them in terms of its molecular structure, and shows their relevance to the forms of ice found on Earth and in space.

This thesis investigates the combustion chemistry of cyclohexane, methylcyclohexane, and ethylcyclohexane on the basis of state-of-the-art synchrotron radiation photoionization mass spectrometry experiments, quantum chemistry calculations, and extensive kinetic modeling. It explores the initial decomposition mechanism and distribution of the intermediates, proposes a novel formation mechanism of aromatics, and develops a detailed kinetic model to predict the three cycloalkanes' combustion properties under a wide range of conditions. Accordingly, the thesis provides an essential basis for studying much more complex cycloalkanes in transport fuels and has applications in engine and fuel design, as well as emission control.

Advances in Biomembranes and Lipid Self-Assembly, Volume 27, formerly titled Advances in Planar Lipid Bilayers and Liposomes, provides a global platform for a broad community of experimental and theoretical researchers studying cell membranes, lipid model membranes, and lipid self-assemblies from the micro- to the nanoscale. The assortment of chapters in this volume represents both original research and comprehensive reviews written by world leading experts and young researchers, with topics of note in this release including TiO2 Nanomaterials as Electrochemical Biosensors for Cancer, the Reconstitution of Ion Channels in Planar Lipid Bilayers: New Approaches, and Shear-Induced Lamellar/Onion Transition in Surfactant Systems.

This book reports on the design, synthesis and characterization of new small molecule electron acceptors for polymer solar cells. Starting with a detailed introduction to the science behind polymer solar cells, the author then goes on to review the challenges and advances made in developing non-fullerene acceptors so far. In the main body of the book, the author describes the design principles and synthetic strategy for a new family of acceptors, including detailed synthetic procedures and molecular modeling data used to predict physical properties. An indepth characterization of the photovoltaic performance, with transient absorption spectroscopy (TAS), photo-induced charge extraction, and grazing incidence X-ray diffraction (GIXRD) is also included, and the author uses this data to relate material properties and device performance. This book provides a useful overview for researchers beginning a project in this or related areas.

This is the sixteenth annual volume of Progress in Heterocyclic Chemistry, and covers the literature published during 2003 on most of the important heterocyclic ring systems.
This volume opens with two specialized reviews. The first covers 'Lamellarins: Isolation, activity and synthesis' a significant group of biologically active marine alkaloids and the second discusses 'Radical Additions to Pyridines, Quinolines and Isoquinolines'. The remaining chapters examine the recent literature on the common heterocycles in order of increasing ring size and the heteroatoms present.

Successful characterization of polymer systems is one of the most important objectives of today's experimental research of polymers. Considering the tremendous scientific, technological, and economic importance of polymeric materials, not only for today's applications but for the industry of the 21st century, it is impossible to overestimate the usefulness of experimental techniques in this field. Since the chemical, pharmaceutical, medical, and agricultural industries, as well as many others, depend on this progress to an enormous degree, it is critical to be as efficient, precise, and cost-effective in our empirical understanding of the performance of polymer systems as possible. This presupposes our proficiency with, and understanding of, the most widely used experimental methods and techniques.
This book is designed to fulfill the requirements of scientists and engineers who wish to be able to carry out experimental research in polymers using modern methods. Each chapter describes the principle of the respective method, as well as the detailed procedures of experiments with examples of actual applications. Thus, readers will be able to apply the concepts as described in the book to their own experiments.

* Addresses the most important practical techniques for experimental research in the growing field of polymer science
* The first well-documented presentation of the experimental methods in one consolidated source
* Covers principles, practical techniques, and actual examples
* Can be used as a handbook or lab manual for both students and researchers
* Presents ideas and methods from an international perspective
*Techniques addressed in this volume include:
*subbul: * Light Scattering
* Neutron Scattering and X-Ray Scattering
* Fluorescence Spectroscopy
* NMR on Polymers
* Rheology
* Gel Experiments

This book offers a unique perspective and novel information on the significant contributions of Russian scientists to analytical chemistry and chemical analysis. Written by the Editor-in-Chief of the Journal of Analytical Chemistry, it discusses various examples of new methods and approaches originating in Russia, such as chromatography, electrothermal atomic absorption spectrometry, Kumakhov X-ray optics, the Spolsky effect in fluorescent analysis and important innovations in mass spectrometry, which are already widely used. Other original developments, such as the chromatomembrane and stoichiographic methods, are on their way to international recognition. Tremendous expertise in the analysis of minerals and high-purity and special-purpose substances has accumulated in Russian laboratories, and as such this book appeals to anyone interested in the development of science in Russia; to physicists, chemists, and other specialists dealing with chemical analysis; and to postgraduates and students of chemistry-related disciplines.

Advances in Heterocyclic Chemistry, Volume 125 is the definitive series in the field - one of great importance to organic chemists, polymer chemists, and many biological scientists. Because biology and organic chemistry increasingly intersect, the associated nomenclature is being used more frequently in explanations. Topics in this updated release explore Diketene as Privileged Synthon in the Synthesis of Heterocycles. Part 2: Six-Membered Ring Heterocycles, Recent Advances in the Synthesis of Piperidines: Functionalization of Preexisting Ring Systems, Indazoles: Synthesis and Bond-Forming Heterocyclization, and The Chemistry of Sulfur Containing [5,5]-Fused Ring Systems with a Bridgehead Nitrogen. Written by established authorities in the field from around the world, this comprehensive review combines descriptive synthetic chemistry and mechanistic insights to yield an understanding of how chemistry drives the preparation and useful properties of heterocyclic compounds.

This widely-acclaimed serial contains authoritative reviews that address all aspects of organometallic chemistry, a field which has expanded enormously since the publication of Volume 1 in 1964. Almost all branches of chemistry and material science now interface with organometallic chemistry--the study of compounds containing carbon-metal bonds. Organometallic compounds range from species which are so reactive that they only have a transient existence at ambient temperatures to species which are thermally very stable. Organometallics are used extensively in the synthesis of useful compounds on both large and small scales. Industrial processes involving plastics, polymers, electronic materials, and pharmaceuticals all depend on advancements in organometallic chemistry.

This book presents a state-of-the-art analysis of energy efficiency as applied to mining processes. From ground fragmentation to mineral processing and extractive metallurgy, experts discuss the current state of knowledge and the nagging questions that call for further research. It offers an excellent resource for all mine managers and engineers who want to improve energy efficiency to boost both production efficiency and sustainability. It will also benefit graduate students and experienced researchers looking for a comprehensive review of the current state of knowledge concerning energy efficiency in the minerals industry.

This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions.
The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come.

Nuclear and Radiochemistry, Second Edition, is a comprehensive and thorough reference that features the latest developments in the field, especially in radionuclide production, nuclear medicine and the application of natural radiotracers. Drawing on 40 years of experience in teaching and research, this revised edition explains the basic principles and applications of the primary areas of nuclear and radiochemistry. This new edition features completely revised chapters, in addition to 40 new illustrations plus case studies woven throughout the text. It will be helpful to students and researchers in chemistry, chemical engineering, environmental sciences and specialists working in all fields of radiochemistry. The field of nuclear and radiochemistry is wide-reaching, with results having functions and use across a variety of disciplines. Separate chapters cover each main area of recent radiochemistry. This includes nuclear medicine and chemical aspects of nuclear power plants, namely the problems of nuclear wastes and nuclear analysis (both bulk and surface analysis), with the analytical methods based on the interactions of radiation with matter. Furthermore, special attention is paid to thermodynamics of radio-isotope tracer methods, the very diluted system (carrier-free radioactive isotopes) and the principles of chemical processes with unsealed radioactive sources.

Discusses the latest results in academia and industry on green composites. Existing machinability problems like low processability and reduction of the ductility are addressed and discussed in relation to use of adhesion promoters, additives or chemical modification of the filler to overcome these problems. Recent industrial efforts to minimize the environmental impact, e.g. biodegradable polymer matrix, renewable sources complete the approach.