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Dft Based Studies On Bioactive Molecules
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Book Synopsis DFT Based Studies on Bioactive Molecules by : Ambrish Kumar Srivastava
Download or read book DFT Based Studies on Bioactive Molecules written by Ambrish Kumar Srivastava and published by Bentham Science Publishers. This book was released on 2021-08-13 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computational Studies by : Ambrish Kumar Srivastava
Download or read book Computational Studies written by Ambrish Kumar Srivastava and published by CRC Press. This book was released on 2024-08-06 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
Book Synopsis Electron Density by : Pratim Kumar Chattaraj
Download or read book Electron Density written by Pratim Kumar Chattaraj and published by John Wiley & Sons. This book was released on 2024-09-30 with total page 613 pages. Available in PDF, EPUB and Kindle. Book excerpt: Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theory Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science. Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences. Readers will also find: A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more Analysis of DFT applications including the determination of structural, magnetic, and electronic properties Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.
Book Synopsis Handbook of Research on Natural Products and Their Bioactive Compounds as Cancer Therapeutics by : Pandurangan, Ashok Kumar
Download or read book Handbook of Research on Natural Products and Their Bioactive Compounds as Cancer Therapeutics written by Pandurangan, Ashok Kumar and published by IGI Global. This book was released on 2022-03-18 with total page 643 pages. Available in PDF, EPUB and Kindle. Book excerpt: Many chemotherapeutic agents are available in today’s market that are highly effective against a variety of cancer types; however, the major drawbacks of these chemotherapeutic agents are the many side effects. As an alternative to these chemotherapeutic agents, there are a number of natural agents that are effective against cancer that have been tested in preclinical and clinical models over the years. These natural products must be documented and discussed in order to provide a thorough overview of all the options available for cancer treatment. The Handbook of Research on Natural Products and Their Bioactive Compounds as Cancer Therapeutics emphasizes the list of natural agents against all types of cancers and discusses the current state of research in the fields of natural products and their derivatives against cancer in preclinical and clinical models. This book also provides insight into the applications of meditation and mindfulness-based interventions in clinical and non-clinical conditions. Covering topics such as cancer therapy, antioxidants, and flavonoids, it is ideal for students, research scholars, academicians, professors, scientists, oncologists, doctors, and medical practitioners.
Book Synopsis Computational Chemistry Methodology in Structural Biology and Materials Sciences by : Tanmoy Chakraborty
Download or read book Computational Chemistry Methodology in Structural Biology and Materials Sciences written by Tanmoy Chakraborty and published by CRC Press. This book was released on 2017-10-03 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.
Book Synopsis Density Functional Theory by : Daniel Glossman-Mitnik
Download or read book Density Functional Theory written by Daniel Glossman-Mitnik and published by . This book was released on 2022 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Applications of Density Functional Theory to Biological and Bioinorganic Chemistry by : Mihai V. Putz
Download or read book Applications of Density Functional Theory to Biological and Bioinorganic Chemistry written by Mihai V. Putz and published by Springer. This book was released on 2013-02-01 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.
Book Synopsis Endemic Plants: Experimental and Theoretical Insights Into Properties of Bioactive Metabolites With Therapeutic Potential by : Carolina Otero
Download or read book Endemic Plants: Experimental and Theoretical Insights Into Properties of Bioactive Metabolites With Therapeutic Potential written by Carolina Otero and published by Frontiers Media SA. This book was released on 2021-12-29 with total page 67 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Descriptors for Chemoinformatics by : Roberto Todeschini
Download or read book Molecular Descriptors for Chemoinformatics written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2009-10-30 with total page 1257 pages. Available in PDF, EPUB and Kindle. Book excerpt: The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users.
Book Synopsis Chemical Reactivity Theory by : Pratim Kumar Chattaraj
Download or read book Chemical Reactivity Theory written by Pratim Kumar Chattaraj and published by CRC Press. This book was released on 2009-02-23 with total page 612 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe
Book Synopsis New Mechanisms for Anti-Cancer Drugs by : Ayaz Shahid
Download or read book New Mechanisms for Anti-Cancer Drugs written by Ayaz Shahid and published by Frontiers Media SA. This book was released on 2024-04-15 with total page 353 pages. Available in PDF, EPUB and Kindle. Book excerpt: Cancer is the second leading cause of death. Every year, many anticancer drug candidates are discovered and synthesized, but the major challenge lies in identifying, characterizing and evaluating their efficacy. The aim of this Research Topic, "New Mechanisms for Anti-Cancer Drugs" is to collect a group of publications focused on novel chemical compounds exhibiting new modes of actions and/or new target proteins to fulfill their cytotoxic activity on cancer cells. In this context, we will also be pleased to consider studies on drug repurposing, including approved, discontinued, and shelved drugs, when anti-cancer activity results from an unexpected mode of action.
Book Synopsis Natural and Artificial Flavoring Agents and Food Dyes by : Alexandru Mihai Grumezescu
Download or read book Natural and Artificial Flavoring Agents and Food Dyes written by Alexandru Mihai Grumezescu and published by Academic Press. This book was released on 2017-09-15 with total page 566 pages. Available in PDF, EPUB and Kindle. Book excerpt: Natural and Artificial Flavoring Agents and Dyes, Volume 7 in the Handbook of Food Bioengineering series, examines the use of natural vs. artificial food dyes and flavors, highlighting some of the newest production and purification methods. This solid resource explores the most recent trends and benefits of using natural agents over artificial in the production of foods and beverages. Using the newest technologies and evidence-based research methods, the book demonstrates how natural flavoring agents and dyes can be produced by plants, microorganisms and animals to produce higher quality foods that are more economical and safe to the consumer. Explores the most common natural compounds and how to utilize them with cutting edge technologies Includes information on the purification and production processes under various conditions Presents the latest research to show benefits of using natural additives
Book Synopsis Bioactive Compounds from Natural Sources by : Corrado Tringali
Download or read book Bioactive Compounds from Natural Sources written by Corrado Tringali and published by CRC Press. This book was released on 2003-09-02 with total page 704 pages. Available in PDF, EPUB and Kindle. Book excerpt: Interest in obtaining biologically active compounds from natural sources has recently spiked due to their low toxicity, complete biodegradability, availability from renewable sources, and in most cases, low cost. Taking an interdisciplinary approach, Bioactive Compounds from Natural Sources: Isolation, Characterization, and Biological Properties covers general methods and main topics in the research field of bioactive natural products. The book describes general screening methods, modern HPLC hyphenated techniques, and NMR methods in the structural elucidation of compounds and devotes individual chapters to specific topics of research. Surveys on compounds displaying important pharmacological activities are presented in chapters devoted to Mexican medicinal plants, anti-tumor drugs of natural origin, cancer chemopreventive flavonoids, and metabolites displaying anti-HIV, antioxidative, antimalarial, and anti-inflammatory activity. The final chapters are devoted to representative examples of research into marine metabolites: immunomodulating marine glycolipids and surveys of bioactive compounds from marine opisthobranchs and Japanese soft corals. With its focus on modern approaches to the isolation of biologically active natural products, this book encourages interdisciplinary work among chemists, pharmacologists, biologists, botanists, and agronomists with an interest in bioactive natural products.
Book Synopsis Sustainable Chemistry Research by : Ponnadurai Ramasami
Download or read book Sustainable Chemistry Research written by Ponnadurai Ramasami and published by Walter de Gruyter GmbH & Co KG. This book was released on 2023-10-23 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: This edited book of proceedings is a collection of nineteen selected and peer-reviewed contributions from the Virtual Conference on Chemistry and its Applications (VCCA-2022). VCCA-2022 was held online from 8th to 12th August 2022. The theme of the conference was "Resilience and Sustainable Research through Basic Sciences". 500 participants from 55 countries participated in VCCA-2022. This volume 1 reflects the chapters covering chemical and biochemical aspects.
Author :Management Association, Information Resources Publisher :IGI Global ISBN 13 :1522517634 Total Pages :1584 pages Book Rating :4.5/5 (225 download)
Book Synopsis Pharmaceutical Sciences: Breakthroughs in Research and Practice by : Management Association, Information Resources
Download or read book Pharmaceutical Sciences: Breakthroughs in Research and Practice written by Management Association, Information Resources and published by IGI Global. This book was released on 2016-12-28 with total page 1584 pages. Available in PDF, EPUB and Kindle. Book excerpt: The delivery of optimal pharmaceutical services to patients is a pivotal concern in the healthcare field. By examining current trends and techniques in the industry, processes can be maintained and improved. Pharmaceutical Sciences: Breakthroughs in Research and Practice provides comprehensive coverage of the latest innovations and advancements for pharmaceutical applications. Focusing on emerging drug development techniques and drug delivery for improved health outcomes, this book is ideally designed for medical professionals, pharmacists, researchers, academics, and upper-level students within the growing pharmaceutical industry.
Book Synopsis Graphene-Based Nanomaterial Catalysis by : Manorama Singh
Download or read book Graphene-Based Nanomaterial Catalysis written by Manorama Singh and published by Bentham Science Publishers. This book was released on 2022-01-06 with total page 227 pages. Available in PDF, EPUB and Kindle. Book excerpt: Graphene-Based Nanomaterial Catalysis compiles knowledge about catalytic graphene-based nanomaterials in a single easy-to-read volume. The text serves to familiarize scholars and professionals with the methods of fabrication of both functionalized and non-functionalized graphene nanomaterials suitable for use in a variety of applications such as electrochemical sensors, oxygen and hydrogen production, fuel cells and organic transformations Key Features - systematic chapters which present the topic in an accessible way that is targeted towards learners - Accessible information about the fabrication of graphene-based catalysts - updated knowledge about catalytic applications of graphene-based nanomaterials in electro- and organic catalysis. - delivers information about recent trends in industry and research. - covers sophisticated green technologies such as carbon dioxide conversion and solar powered water splitting - references for further reading Interested students in material science at undergraduate, graduate and postgraduate levels in the disciplines of chemical engineering and materials science will highly benefit from the information in this reference. The reference also gives researchers in both industry and academia an opportunity to update their knowledge of graphene-based nanomaterials useful for catalysis.
Book Synopsis Molecular Level Atomistic and Structural Insights on Biological Macromolecules, Inhibition, and Dynamics Studies by : Chandrabose Selvaraj
Download or read book Molecular Level Atomistic and Structural Insights on Biological Macromolecules, Inhibition, and Dynamics Studies written by Chandrabose Selvaraj and published by Frontiers Media SA. This book was released on 2024-03-14 with total page 179 pages. Available in PDF, EPUB and Kindle. Book excerpt: Everything in a living organism relies on biological macromolecules, which have the role of enzymatic chemical transformations, formation of structures, transportation, catalysis, and regulation of biological processes. They are complex biological structures that require an atomistic understanding. A molecular understanding of biological macromolecules has had a massive impact on the pharmaceutical, biotechnological, and chemical industries. Specifically, new enzymatic structures are being discovered through various experimental and computational methods, by describing an atomistic-level insight into function, mechanism, role in reactions and their inhibition. Those atom-level illustrations are mainly focused through enzyme kinetics, enzyme inhibition, mutational and conformational analysis through quantum mechanical and molecular dynamics methods.
