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Addressing chemical and biological concepts that are critical in medicinal chemistry, this book illustrates scientific challenges in understanding the molecular basis of diseases and shows technological solutions available to medicinal chemists when tackling diseases. Covers drug design from chemistry fundamentals, history, biology, pharmacy, and case studies Has margin notes encapsulating main point, and boxed material with biographical sketches and stories pertinent to the material Includes bo...

Understanding and modeling the kinetics of chemical reactions is crucial to any research and development effort aimed at process optimization and innovation. This volume of Advances in Chemical Engineering provides four complementary points of view. It reflects state-of-the-art developments as well as views on the way to proceed by reporting on the efforts of a representative, sample of research and development groups. A first contribution by W.H. Green Jr. sets the scene. The author advocates...

This volume addresses a number of topological themes of direct relevance to chemists. Topological concepts are now regularly applied in wide areas of chemistry including molecular engineering and design, chemical toxicology, the study of molecular shape, crystal and surface structures, chemical bonding, macromolecular species such as polymers and DNA, and environmental chemistry. Currently, the design and synthesis of new drugs and agrochemicals are of especial importance. The book's prime focus...

Nature has long provided the inspiration for a variety of scientific discoveries in engineering, biomedicine, and computing, though only recently have these elements of nature been used directly in computational systems. Natural Computing for Simulation and Knowledge Discovery investigates the latest developments in nature-influenced technologies. Within its pages, readers will find an in-depth analysis of such advances as cryptographic solutions based on cell division, the creation and manipul...

Meeting the need for a work that brings together quantum theory and spectroscopy to convey excitation processes to advanced students and specialists wishing to conduct research and understand the entire field rather than just single aspects. Written by an experienced author and recognized authority in the field, this text covers numerous applications and offers examples taken from different disciplines. As a result, spectroscopists, molecular physicists, physical chemists, and biophysicists will...

The material world is made of atoms, and the majority of chemical elements has two or more stable isotopes. The existence of isotopes and their applications are well known. Yet, there is little appreciation of isotopic diversity as a singular phenomenon of nature. This book discusses aspects of isotopic diversity in terms of a singular principle: "isotopicity".

Over the last decade, there has been a significant shift from traditional mechanistic and empirical modelling into statistical and data-driven modelling for applications in reaction engineering. In particular, the integration of machine learning and first-principle models has demonstrated significant potential and success in the discovery of (bio)chemical kinetics, prediction and optimisation of complex reactions, and scale-up of industrial reactors. Summarising the latest research and illustra...

Metabolomics and proteomics allow deep insights into the chemistry and physiology of biological systems. This book expounds open-source programs, platforms and programming tools for analysing metabolomics and proteomics mass spectrometry data. In contrast to commercial software, open-source software is created by the academic community, which facilitates the direct interaction between users and developers and accelerates the implementation of new concepts and ideas. The first section of the book...

Advanced Chromatic Monitoring provides a major source of information about the novel approach of chromaticity with examples of how chromaticity may be deployed for various monitoring applications. It shows with examples what can be achieved with chromatic methods in producing relevant information with a variety of test techniques and in facilitating the interpretation of complex data about complicated situations. It will be of interest to postgraduates and researchers in a wide breadth of physic...

Computer-assisted Drug Design (CADD) reviews the use of computational methods and how these can aid the drug discovery process. Experts review in-silico approaches for the design and improvement of drug properties. Techniques for modelling, analysing and optimization of properties including potency, selectivity and ADMET are presented. Methods discussed include the Quantitative Structure Activity Relationship (QSAR), ligand and structure-based, lead discovery and new directions. Ideal for studen...