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Specially designed computer software is revolutionizing procedures for structured or rational drug design and discovery. The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis ofmolecular structure and the correlation of these structures with pharmacological reactions. Intended as an introductory guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this bookwill also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want
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This book celebrates the career and scientific accomplishments of Professor David Buckingham, who is due to retire from his Chair at Cambridge University in 1997. The adopted format comprises reprints of a number of David Buckingham's key scientific papers, each one or two of these preceded by a review of the corresponding area of David's wide-ranging research interest. Each reviewer is recognised as an expert in that field of interest and has some close association with David Buckingham, as a scientific colleague and/or a former research student. The book should serve as a distinctive refe
Chemical structure --- fysicochemie --- Molecules --- Buckingham, A. D.
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CAMD or Computer Aided Molecular Design refers to the design of molecules with desirable properties. That is, through CAMD, one determines molecules that match a specified set of (target) properties. CAMD as a technique has a very large potential as in principle, all kinds of chemical, bio-chemical and material products can be designed through this technique.This book mainly deals with macroscopic properties and therefore does not cover molecular design of large, complex chemicals such as drugs. While books have been written on computer aided molecular design relating to drugs and larg
Molecular structure --- Molecules --- Data processing. --- Models
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Combined with the other two volumes, this text is a comprehensive treatment of the key experimental methods of atomic, molecular, and optical physics, as well as an excellent experimental handbook for the field. Thewide availability of tunable lasers in the past several years has revolutionized the field and lead to the introduction of many new experimental methods that are covered in these volumes. Traditional methods are also included to ensure that the volumes will be a complete reference source for the field.
Atoms --- Molecules --- Spectrum analysis --- Measurement. --- Technique.
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This book is written for graduate students just beginning research, for theorists curious about what experimentalists actually can and do measure, and for experimentalists bewildered by theory. It is a guide for potential users of spectroscopic data, and uses language and concepts that bridge the frequency-and time-domain spectroscopic communities. Key topics, concepts, and techniques include: the assignment of simple spectra, basic experimental techniques, definition of Born-Oppenheimer and angular momentum basis sets and the associated spectroscopic energy level patterns (Hund's
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This book is based on the course "Elements of Theoretical Physics," which the author has been teaching at the University of Rome Tor Vergata since 2017. It serves as an introduction to quantum mechanics, providing students with essential concepts and tools for future lessons, while still maintaining a comprehensive approach without relying heavily on the level of abstraction and mathematical rigor typically found in Physics programs. Understanding this book only requires knowledge of the mathematical concepts taught in the first two years of basic courses. The bachelor's degree program in Materials Science aims to train students with an interdisciplinary background in physics, chemistry, and engineering. While the study of quantum mechanics is essential, the same level of depth, abstraction, and mathematical rigor as in a Physics degree program is not a requirement. Unfortunately, most textbooks on Quantum Mechanics are geared toward Physics students, making it difficult to find suitable resources for Materials Science students. To make learning easier, the author has chosen not to refer students to various textbooks for different topics. Instead, he has created handouts that have evolved into a condensed textbook on quantum mechanics specifically tailored to the needs of the Materials Science program.
Quantum mechanics. Quantumfield theory --- Experimental atomic and molecular physics --- Spectrometric and optical chemical analysis --- Materials sciences --- quantumfysica --- materiaalkennis --- atomen --- Quantum physics. --- Materials science. --- Atoms. --- Molecules. --- Quantum Physics. --- Materials Science. --- Atoms and molecules in external fields. --- Quantum theory.
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This book consists of chapters written by international experts on various aspects of single molecule toroics (SMTs).The chapters cover a broad range of relevant topics and highlight the latest advances performed in the field. An up-to-date overview of the emerging SMT architectures is presented while particular attention is given to not only the magnetism and relaxation effects involved but also to the respective applications in advanced electronics and memory devices. The role that lanthanides play -especially that of dysprosium- is discussed, while a thorough analysis using theoretical/ab initio calculations is provided. Since SMTs have grown out of single molecule magnetism (SMM), it is an expanding and topical subject and the present book will engender excitement and interest amongst chemists, physicists, theoreticians and materials scientists. The volume will be of great interest to researchers and graduates working on this topic and particularly those involved in lanthanide chemistry, magnetism and theory. .
Quantum mechanics. Quantumfield theory --- Statistical physics --- Electromagnetism. Ferromagnetism --- Solid state physics --- Matter physics --- Chemistry --- Applied physical engineering --- EMI (electromagnetic interference) --- materie (fysica) --- quantummechanica --- chemie --- fysica --- magnetisme --- Molecules.
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This book outlines past and new developments in molecular response theory in terms of static and dynamic-induced current densities and showcases an important step forward in the field of molecular density functions and their topological analysis. The book begins with a general perspective on topics such as classical Hamiltonian, quantum mechanical Hamiltonian, and topological analysis of the electron charge density, followed by an in-depth overview of time-dependent and -independent perturbations, and applications. In this book, the author presents a completely new approach that allows the interpretation of electric and magnetic properties through origin-independent density functions. Readers will also find examples of how the new origin-independent density functions are useful for rationalizing the chemical behavior of molecules interacting with impinging radiation. The concepts contained within the book are the basis for a deeper understanding of Nuclear magnetic resonance (NMR) and Electron paramagnetic resonance (EPR) spectroscopies, as well as the mechanisms that give rise to electric polarization and optical activity in chiral systems. A basic knowledge of quantum mechanics and ab initio electronic structure calculation methods such as Hartree-Fock and Density Functional Theory is required. Given its breadth, the book provides an important contribution to the field of Quantum Chemical Topology and appeals to students and researchers interested in learning more about the relationship between electrical and magnetic properties, density functions derivable from them and experimental observables.
Quantum mechanics. Quantumfield theory --- Experimental atomic and molecular physics --- Physicochemistry --- Spectrometric and optical chemical analysis --- Chemistry --- quantumfysica --- chemie --- atomen --- fysicochemie --- Chemistry, Physical and theoretical. --- Atoms. --- Molecules. --- Quantum physics. --- Physical chemistry. --- Molecules --- Theoretical Chemistry. --- Computational Chemistry. --- Atomic, Molecular and Chemical Physics. --- Quantum Physics. --- Physical Chemistry. --- Molecular Modelling. --- Data processing. --- Models. --- Quantum theory.
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This contributed volume offers a comprehensive discussion on how to design and discover pharmaceuticals using computational modeling techniques. The different chapters deal with the classical and most advanced techniques, theories, protocols, databases, and tools employed in computer-aided drug design (CADD) covering diverse therapeutic classes. Multiple components of Structure-Based Drug Discovery (SBDD) along with its workflow and associated challenges are presented while potential leads for Alzheimer’s disease (AD), antiviral agents, anti-human immunodeficiency virus (HIV) drugs, and leads for Severe Fever with Thrombocytopenia Syndrome Virus (SFTSV) disease are discussed in detail. Computational toxicological aspects in drug design and discovery, screening adverse effects, and existing or future in silico tools are highlighted, while a novel in silico tool, RASAR, which can be a major technique for small to big datasets when not much experimental data are present, is presented. The book also introduces the reader to the major drug databases covering drug molecules, chemicals, therapeutic targets, metabolomics, and peptides, which are great resources for drug discovery employing drug repurposing, high throughput, and virtual screening. This volume is a great tool for graduates, researchers, academics, and industrial scientists working in the fields of cheminformatics, bioinformatics, computational biology, and chemistry.
History of human medicine --- Clinical chemistry --- medische chemie --- farmacologie --- Drugs—Design. --- Molecules—Models. --- Chemistry—Data processing. --- Pharmaceutical chemistry. --- Pharmacology. --- Structure-Based Drug Design. --- Molecular Modelling. --- Computational Chemistry. --- Medicinal Chemistry.
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This book contains peer-reviewed contributions based on talks presented at the 25th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Toruń, Poland, in June 2022. The book reviews significant advances in concepts, methods, and applications of quantum systems in a broad variety of areas in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid state structure, dynamics and spectroscopy, relativistic and correlation effects in quantum chemistry, topics of computational chemistry, physics, and biology, as well as applications of theoretical chemistry and physics in advanced molecular and nano-materials and biochemical systems. This book is aimed at advanced graduate students, academics, and researchers, both in university and corporation laboratories, interested in state of the art and novel trends in quantum chemistry, physics, and biology, and their applications. .
Experimental atomic and molecular physics --- Spectrometric and optical chemical analysis --- Chemistry --- chemie --- atomen --- Chemistry, Physical and theoretical. --- Quantum chemistry. --- Atoms. --- Molecules. --- Molecular dynamics. --- Theoretical Chemistry. --- Computational Chemistry. --- Quantum Chemistry. --- Atomic, Molecular and Chemical Physics. --- Molecular Dynamics. --- Data processing.
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