The advent of Industry 4.0 has opened a data-rich avenue of predicting and controlling premature degradation of industrial materials. For any industrial construction or manufacturing projects, performing analysis on the structural integrity of materials is crucial for their sustainability. </p> Corrosion Science: Modern Trends and Applications gives scholars a snapshot of recent contributions and development in the field of material corrosion. </p> The book presents 12 chapters that cover topics such as corrosion testing methods, anti-corrosive coating mechanisms, corrosion in different types of products (electronics, polymers), industrial systems (power plants, concrete constructions, and hydraulic systems), and corrosion as a result of environmental characteristics (such as marine surroundings). </p> The breadth of topics covered coupled with the reader-friendly presentation of the book make it highly beneficial for students, research scholars, faculty members, and R&D specialists working in the area of corrosion science, material science, solid-state science, chemical engineering, and nanotechnology. Readers will be equipped with the knowledge to understand and plan industrial processes that involve measuring the reliability and integrity of material structures which are impacted by corrosive factors.

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: &middot; basic introduction of density functional theory &middot; practical introduction to Gaussian program &middot; interpretation of input and output files &middot; explanation of calculated parameters &middot; examples of several bioactive molecules (syenthetic and natural) &middot; correlation between theory and experiments &middot; exploration of the hydrogen bonds &middot; appendix covering Gaussian outputs for methane &middot; beginner friendly text &middot; 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.

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

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 sixth volume of this series features these six different perspectives on the application of computational chemistry in rational drug design: - Computer-aided molecular design in computational chemistry - The role of ensemble conformational sampling using molecular docking and dynamics in drug discovery - Molecular dynamics applied to discover antiviral agents - Pharmacophore modeling approach in drug discovery against the tropical infectious disease malaria - Advances in computational network pharmacology for Traditional Chinese Medicine (TCM) research - Progress in electronic-structure based computational methods: from small molecules to large molecular systems of biological significance