This book is a guide for researchers, academics and experimentalists who wish to explore density functional theory (DFT) on selected molecular systems. The salient features of the book include concise and complete coverage of DFT on biologically active molecules, a basic guide to DFT for beginners followed by its computational application using a powerful Gaussian program. Subsequently, discussions on synthetic compounds, amino acids, and natural products have been offered by the authors for the benefit of the reader. The book also features an exclusive chapter on the quantum theory of atoms in molecules and is supplemented by an appendix on the Gaussian output for methane. Key Features: · basic introduction of density functional theory · practical introduction to Gaussian program · interpretation of input and output files · explanation of calculated parameters · examples of several bioactive molecules (syenthetic and natural) · correlation between theory and experiments · exploration of the hydrogen bonds · appendix covering Gaussian outputs for methane · beginner friendly text · references at the end of each chapter DFT Based Studies on Bioactive Molecules is a suitable handbook for academics, students and researchers who are learning the basic biophysics and computational chemistry of bioactive molecules with reference to DFT models.

Dynamics of Biological Macromolecules by Neutron Scattering provides insight into the study of the dynamics of biological macromolecules by neutron scattering techniques. The applicability of neutron scattering to expanding fields of biological studies is very extended and the neutron scattering community is interested in using these unique technologies to their best advantage. The book is focused on recent scientific results on biomolecular motions obtained by using neutron spectroscopy, and also discusses likely directions of future work on biological macromolecular systems while outlining some challenging, hitherto inaccessible problem areas. The Ebook should be very useful for biophysicists, biochemists, experts and non-experts in neutron scattering.

Exercises in Organic Synthesis Based on Synthetic Drugs presents information on topics about the synthesis of biologically active compounds which are used against a range of diseases in both humans and animals. Topics are supplemented by notes and exercises for students to stimulate inquiry and learning in the academic environment. Readers will be equipped with basic knowledge of synthetic techniques used in organic chemistry and pharmaceutical research and development. Key Features: - Presents information about different techniques and strategies for the synthesis of organic compounds - Covers a broad range of biologically active compounds - Easy to read topical presentation - Exercises, with answers, designed for improving concepts in organic synthesis and medicinal chemistry - Wide range of bibliographic references for further reading and exercises presented, Exercises in Organic Synthesis Based on Synthetic Drugs is an essential textbook for students in beginner level courses in organic chemistry, organic synthesis and medicinal chemistry.

This volume presents different aspects related to bioactive compounds, starting with their natural state in raw sources, physicochemical characterization and employment in pharmacy and medicine. The volume is divided into three parts. The first part describes the chemicals structure of bioactive compounds from different natural sources such as olive oils, wines, and medicinal plants. Special attention has been given to identifying the bioactive composition within variations of these natural sources (for example, extra virgin, ordinary or lampante olive oils). The second part of the volume presents the principal methods used for detecting, identifying and quantifying bioactive compounds. Emphasis is given to the use of different types of sensors or biosensors, and multisensor systems in combination with analytical techniques. The final part explains the principal methods for protection of bioactive compounds and the implication of bioactive compounds in pharmacy. This volume is a useful guide for novice researchers interested in learning research methods to study bioactive compounds. Frontiers in Bioactive Compounds brings edited reviews on the analysis and characterization of natural compounds of medicinal interest. Each volume covers useful information on a variety of natural sources as well as analytical techniques. This series is essential reading for analytical and medicinal chemists as well as professionals involved in natural and pharmaceutical product research and development.

Functional foods (foods with known bioactive properties) have shown potential for preventive and therapeutic treatments. However, this potential must be safely determined before they enter the commercial market. At the same time, nutrition research is transforming into a data driven field with reference to the identification and development of functional food products due to the large number of variables affecting food biochemistry in the human body. This volume presents reviews of recent advances in food chemistry, food technology and nutraceutical research (for diet therapy and cosmetics). Chapters in this volume cover a broad spectrum of topics: - drug discovery and development in the modern nutraceutical industry, - recent developments in the extraction, identification and quantification of bioactive peptides in foods, - concepts of bioavailability, bioaccessibility, bioactivity, bioefficiency and bioconversion of bioactive foods, - synthetic routes for obtaining bioactive compounds, - the role of nutrigenomics to identify key cellular functions by specific genetic and epigenetic interactions with a nutrient, - anti-cancer properties of important bioactive components of medicinal plants, - the effect of a diet based on different bioactive foods on prevention and treatment of diabetes, - antioxidant effects on cardiovascular disease, - beneficial effects of bioactive foods on metabolic syndrome, - the potential of tauroursodeoxycholic acid on prevention and recovery of neurodegenerative diseases, - the effects of natural phytochemicals in prostate cancer, - the effects of methylxanthines (caffeine and others), and culinary methods on physiological and toxicological effects of the bioactive food constituents. The volume is an ideal reference for pharmacy students, nutritionists, healthcare providers and nutraceutical R&D specialists interested in functional foods. [Series Intro] Frontiers in Bioactive Compounds brings edited reviews on the analysis and characterization of natural compounds of medicinal interest. Each volume covers useful information on a variety of natural sources as well as analytical techniques. This series is essential reading for analytical and medicinal chemists as well as professionals involved in natural and pharmaceutical product research and development.

Computational Chemistry is a very diverse field spanning from the development and application of linear free energy relationships (QSAR, QSPR), to electronic structure calculations, molecular dynamics simulations, and to solving coupled differential equations (e.g. drug metabolism). Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The first volume this eBook series brings together eight different articles detailing the application of computational methods towards drug design.

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The Second volume of this series features nine different articles covering topics such as antibacterial drug discovery, high throughput screening, computational biochemistry with deMon2k, lipid bilayer analysis and much more.

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The fourth volume of this series features four chapters covering natural lead compounds, computer aided drug discovery methods in Parkinson’s Disease therapy, studies of aminoacyl tRNA synthetase inhibition in bacteria, computational modeling of halogen bonds in biological systems and molecular classification of caffeine and its metabolites.

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The fifth volume of this series features these six chapters: - Recent Advances and Role of Computational Chemistry in Drug Designing and Development on Viral Diseases - Molecular Modeling Applied to Design of Cysteine Protease Inhibitors – A Powerful Tool for the Identification of Hit Compounds Against Neglected Tropical Diseases - Application of Systems Biology Methods in Understanding the Molecular Mechanism of Signalling Pathways in the Eukaryotic System - Implementation of the Molecular Electrostatic Potential over GPUs: Large Systems as Main Target - Molecular Electron Density Theory: A New Theoretical Outlook on Organic Chemistry - Frontier Molecular Orbital Approach to the Cycloaddition Reactions