A comprehensive look at empirical approaches to molecular discovery, their relationships with rational design, and the future of both Empirical methods of discovery, along with serendipitous and rational design approaches, have played an important role in human history. Searching for Molecular Solutions compares empirical discovery strategies for biologically useful molecules with serendipitous discovery and rational design, while also considering the strengths and limitations of empirical pathways to molecular discovery. Logically arranged, this text examines the different modes of molecular discovery, empha-sizing the historical and ongoing importance of empirical strategies. Along with a broad overview of the subject matter, Searching for Molecular Solutions explores: The differing modes of molecular discovery Biological precedents for evolutionary approaches Directed evolutionary methods and related areas Enzyme evolution and design Functional nucleic acid discovery Antibodies and other recognition molecules General aspects of molecular recognition Small molecule discovery approaches Rational molecular design The interplay between empirical and rational strategies and their ongoing roles in the future of molecular discovery Searching for Molecular Solutions covers several major areas of modern research, development, and practical applications of molecular sciences. This text offers empirical-rational principles of broad relevance to scientists, professionals, and students interested in general aspects of molecular discovery, as well as the thought processes behind experimental approaches.

Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

This book was first published in 2006. An understanding of statistical thermodynamic molecular theory is fundamental to the appreciation of molecular solutions. This complex subject has been simplified by the authors with down-to-earth presentations of molecular theory. Using the potential distribution theorem (PDT) as the basis, the text provides a discussion of practical theories in conjunction with simulation results. The authors discuss the field in a concise and simple manner, illustrating the text with useful models of solution thermodynamics and numerous exercises. Modern quasi-chemical theories that permit statistical thermodynamic properties to be studied on the basis of electronic structure calculations are given extended development, as is the testing of those theoretical results with ab initio molecular dynamics simulations. The book is intended for students taking up research problems of molecular science in chemistry, chemical engineering, biochemistry, pharmaceutical chemistry, nanotechnology and biotechnology.

This book presents new and updated developments in the molecular theory of mixtures and solutions. It is based on the theory of Kirkwood and Buff which was published more than fifty years ago. This theory has been dormant for almost two decades. It has recently become a very powerful and general tool to analyze, study and understand any type of mixtures from the molecular, or the microscopic point of view. The traditional approach to mixture has been, for many years, based on the study of excess thermodynamic quantities. This provides a kind of global information on the system. The new approach provides information on the local properties of the same system. Thus, the new approach supplements and enriches our information on mixtures and solutions.

Electrolytes and salt solutions are ubiquitous in chemical industry, biology and nature. This unique compendium introduces the elements of the solution properties of ionic mixtures. In addition, it also serves as a bridge to the modern researches into the molecular aspects of uniform and non-uniform charged systems. Notable subjects include the Debye-Hückel limit, Pitzer's formulation, Setchenov salting-out, and McMillan-Mayer scale. Two new chapters on industrial applications — natural gas treating, and absorption refrigeration, are added to make the book current and relevant.This textbook is eminently suitable for undergraduate and graduate students. For practicing engineers without a background in salt solutions, this introductory volume can also be used as a self-study.

Systematically examining current methods and strategies, this ready reference covers a wide range of molecular structures, from organic-chemical drugs to peptides, Proteins and nucleic acids, in line with emerging new drug classes derived from biomacromolecules. A leader in the field and one of the pioneers of this young discipline has assembled here the most prominent experts from across the world to provide first-hand knowledge. While most of their methods and examples come from the area of pharmaceutical discovery and development, the approaches are equally applicable for chemical probes and diagnostics, pesticides, and any other molecule designed to interact with a biological system. Numerous images and screenshots illustrate the many examples and method descriptions. With its broad and balanced coverage, this will be the firststop resource not only for medicinal chemists, biochemists and biotechnologists, but equally for bioinformaticians and molecular designers for many years to come. From the content: * Reaction-driven de novo design * Adaptive methods in molecular design * Design of ligands against multitarget profiles * Free energy methods in ligand design * Fragment-based de novo design * Automated design of focused and target family-oriented compound libraries * Molecular de novo design by nature-inspired computing * 3D QSAR approaches to de novo drug design * Bioisosteres in de novo design * De novo design of peptides, proteins and nucleic acid structures, including RNA aptamers and many more.

Chemistry is all about how atoms and molecules interact with themselves and each other resulting in properties and phenomena that can be detected and observed at the macroscopic scale. It follows quite closely then, that an important goal of chemistry education is to help students understand how macroscopic phenomena are governed by interactions and energy changes that accompany changes in interactions at the molecular level. While the literature is filled with examples of ways student incorrectly understand energy across a wide range of topics in chemistry, there is a growing trend to characterize students understanding along a continuum rather than catalog incorrect ideas. This research seeks to characterize how students in a reformed general chemistry curriculum, Chemistry, Life, the Universe and Everything (CLUE), understand solutions and the solvation process in the context of the dissolution of an ionic salt to form an aqueous solution. Preliminary research uncovered representative ways students successfully and unsuccessfully described an observable temperature change that accompanied the solvation process in a series of student interviews. These findings, as well as reasoning strategies that were observed to help students make connections between atomic-molecular level interactions and energy and macroscopic level temperature changes, were used to design a formative assessment activity targeting this phenomenon. Specific assessment tasks in which students constructed representations and explanations of the temperature change that accompanied solvation were then operationalized as research tools and administered as formative and summative assessments. Subsequent analysis of student responses resulted in development of robust coding schemes that were used to characterize how students used mechanistic components in their representations and explanations. In spite of extensive literature describing student difficulties representing solutions, the vast majority of students in the CLUE curriculum were observed to be able to represent the fully dissolved solution as being composed of separated ions each individually interacting with solvent molecules. Further revision of the explanation prompt, leveraging principles influenced by the scaffolding and evidence centered design literature, resulted in a medium to large increase in sophistication of students' use of interactions from representation to explanation tasks; these results were replicated in multiple student populations. Finally, implications of this work relevant to enacting curricular support for students to use atomic-molecular scale interactions in a mechanistic way are presented, including the importance of designing assessments capable of eliciting evidence of student understanding.