Download or read book Molecular Modeling of Inclusion Complexes written by Boubaker Hosouna and published by LAP Lambert Academic Publishing. This book was released on 2013 with total page 84 pages. Available in PDF, EPUB and Kindle. Book excerpt: Herein the study of inclusion complex of methyl red and cyclodextrins (, and -CDs), were investigated using molecular modeling calculation and UV-Vis spectroscopy. The molecular modeling study adopted was docking using Autodock 4.2 software and quantum mechanics calculation using Gaussian 03 software. The UV-Vis spectroscopy results were found to be comparable with the quantum mechanics calculations performed using the semiempirical method PM3. The experimental data (UV, pH, Kb) show that -CD is the best host among the studied CD compounds in the following order: MR- -CD MR- -CD MR- -CD. Keywords: inclusion complex,, and -cyclodextrins, methyl red.
Download or read book Molecular Modeling Investigations of Cyclodextrins Cyclodextrin Analogues and Their Inclusion Complexes written by Helen Liping Jiang and published by . This book was released on 1992 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Chemical Modelling written by Michael Springborg and published by Royal Society of Chemistry. This book was released on 2021-04-14 with total page 196 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical modelling covers a wide range of disciplines and this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, isomerism in polyoxometalate chemistry, modelling molecular magnets, molecular modelling of cyclodextrin inclusion complexes and graphene nanoribbons heterojunctions.
Download or read book Cyclodextrins and Their Complexes written by Helena Dodziuk and published by John Wiley & Sons. This book was released on 2006-08-21 with total page 507 pages. Available in PDF, EPUB and Kindle. Book excerpt: Offering comprehensive and up-to-date know-how in one compact book, an experienced editor and top authors cover every aspect of these important molecules from molecular recognition to cyclodextrins as enzyme models. Chapters include reactivity and chemistry, chromatography, X-ray, NMR plus other physicochemical methods, as well as model calculations, rotaxane and catenane structures, and applications in the pharmaceutical industry. The book also discusses other applications such as in the cosmetics, toiletries, textile and wrapping industries, agrochemistry, electrochemical sensors, and devices. A must for everyone working with these substances.
Download or read book Molecular Modeling of Inorganic Compounds written by Peter Comba and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: In many branches of chemistry, Molecular Modeling is a well-established and powerful tool for the investigation of complex structures. The second completely revised and enlarged edition of this highly recognized book shows how this method can be successfully applied to inorganic and coordination compounds. The first part of the book gives a general introduction to Molecular Modeling, which will be of use for chemists in all areas. The second part discusses numerous carefully selected examples, chosen to illustrate the wide range of applicability of molecular modeling to metal complexes and the approaches being taken to dealing with some of the difficulties involved. While the general outline is similar to that of the first edition, many of the examples chosen for discussion reflect the changes of the past five years. In the third part, the reader learns how to apply Molecular Modeling to a new system and how to interpret the results. The accompanying software features 20 tutorial lessons based on examples from the literature and the book itself. The authors take special care to highlight possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to everyone working in or entering the field.
Download or read book I Investigations of Cooperative Phenomena Between Metal Centers and Other Functionality in Homogenous Catalysis II Molecular Modeling of Hydrophobic Cavities and Their Inclusion Complexes written by Hans-Jürgen Thiem and published by . This book was released on 1991 with total page 700 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Pharmaceutics written by Defang Ouyang and published by John Wiley & Sons. This book was released on 2015-07-20 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.
Download or read book Chemical Modelling written by Michael Springborg and published by Royal Society of Chemistry. This book was released on 2019-11-22 with total page 203 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical modelling covers a wide range of disciplines and this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, boron clusters, molecular modeling of inclusion complexes, modelling of circular dichroism for DNA and proteins, and the interface effect of nanocomposites as electrode materials for Li/Na ion batteries.
Download or read book Clathrate Compounds Molecular Inclusion Phenomena and Cyclodextrins written by J.L Atwood and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 868 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Joint Meeting comprisIng the 3rd International Symposium on Clathrate Compounds and Molecular Inclusion Phenomena and the 2nd International Symposium on Cyclodextrins was held on 23-27 July, 1984, in Tokyo, Japan. It was organized by the Japan Association for Inclusion Chemistry together with the International Organization Committee, with the auspices of sixteen societies and associations in Japan. This event was the first joint meeting with the hope of unifying the above two symposia. The program of the symposium consisted of 142 papers, including 14 invited papers. The invited papers and some selected topics were presented verbally, and all the other 118 papers were displayed in poster sessions. The symposium was held at Hoshi University in Tokyo. Due to the multidisciplinary nature of the subjects treated, the scope and subjects were grouped into two parts. In the first group, the chemistry of cyclodextrins, synthetic organic hosts, inorganic and metal complex hosts and layered hosts were treated. In the second group applications in various fields, biomimetic aspects, physicochemical aspects, selectivity, stereo-specificity and other aspects were discussed. The scientific sessions were carried out in a really vivid atmosphere. The number of participants viz 50 from 19 overseas countries and 253 domestic partici pants exceeded our expectation.
Download or read book Cyclodextrin Technology written by J. Szejtli and published by Springer Science & Business Media. This book was released on 1988-08-31 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Cyclodextrin Chemistry written by M. L. Bender and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 107 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry was at one time completely described in terms of collision theo ry, in which one molecule collided with another, sometimes producing reac tion. Then came the realization that enzymes which are highly efficient ca talysts, work by way of prior complexation, often stereospecific, which is then followed by chemical reaction. Thus, systems that exhibit "host-guest" relationships, i.e., that show complexing are being looked at an ever in creasing frequency. The cyclodextrins are the first and probably the most important example of compounds that exhibits complex formation. This is a book about the cyclodextrins. There are of course other compounds that exhibit "host-guest" relationships and thus bind other organic molecules, but so far they have not achieved the importance of the cyclodextrins. By their name it is obvious that cyclodextrins are cyclic compounds. The complexes that they form are therefore cyclic inclusion complexes. Because the complexes are cyclic in nature, complexation can be very strong, as op posed to 1t-complex, electrostatic, or apolar complexes in which complex formation is two-dimensional rather than three-dimensional. Cyclodextrins turn out to be excellent models of enzymes. This is proba bly not fortuitous because they were first sought since it was discovered that the principal binding in the enzyme chymotrypsin was a cyclic inclusion complex. Cyclodextrins can do more than form cyclic inclusion complexes, they can catalyze as well. But catalysis always occurs after complex formation.
Download or read book Cyclodextrins in Pharmaceutics Cosmetics and Biomedicine written by Erem Bilensoy and published by John Wiley & Sons. This book was released on 2011-04-27 with total page 626 pages. Available in PDF, EPUB and Kindle. Book excerpt: Cyclodextrins in Pharmaceutics, Cosmetics, and Biomedicine covers a wide range of knowledge on cyclodextrins, from an overview of molecular and supramolecular aspects of cyclodextrin physicochemistry, to the latest outcomes in cyclodextrin use and future possibilities in the employment of these systems. This book focuses on the derivatives and physicochemical and biological properties of cyclodextrins, and considers drug delivery through topical, mucosal, and oral via cyclodextrin complexes.
Download or read book Cyclodextrin written by Poonam Arora and published by BoD – Books on Demand. This book was released on 2018-04-18 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is devoted to the highly versatile and potential ingredient Cyclodextrin, a family of cyclic oligosaccharides composed of ?-(1,4)-linked glucopyranose subunits. Its molecular complexation phenomena and negligible cytotoxic effects attribute toward its application such as in pharmaceuticals, cosmetics, food, agriculture, textile, separation process, analytical methods, catalysis, environment protection, and diagnostics. Efforts have also been made to concentrate on recent research outcomes along with future prospects of cyclodextrins to attract the interest of scientists from the industry and academia. The contributions of the authors are greatly acknowledged, without which this compilation would not have been possible.
Download or read book Molecular Modeling of Inorganic Compounds written by Peter Comba and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 207 pages. Available in PDF, EPUB and Kindle. Book excerpt: In many branches of chemistry, Molecular Modeling is a well-established and powerful tool when complex structures are investigated. This book shows how the method can be successfully applied to inorganic and coordination compounds. In the first part, a general introduction to Molecular Modeling is given, which will be of use for chemists in all areas. The second part contains a discussion of many carefully selected examples, chosen to illustrate the wide range of applicability and the approaches being taken to dealing with some of the difficulties encountered in modeling metal complexes. In the third part, the reader is instructed how to apply Molecular Modeling to a new system. The authors take special care to highlight the possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable for everyone working in or entering the field.
Download or read book Design of Molecular Mechanics Modeling Techniques for Exploring Molecular Recognition Using Cyclodextrins written by and published by . This book was released on 2003 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular mechanics modeling techniques have been developed to study the behavior of cyclodextrins (CDs) in capillary electrophoresis (CE) separations. Using the commercial computational package, Sybyl, the mechanisms of molecular recognition between organic analytes and CDs are investigated. Cyclodextrin-modified capillary electrochromatography (CDCE) experiments were conducted to separate neutral derivitized naphthalene solutes using carboxymethylbeta-cyclodextrin (CM-[beta]-CD). Grid conformation-searching programs were developed to explore the interaction space between CD and solute and to calculate their interaction energies using molecular mechanics. The interaction energies correlated remarkably well with the separation behavior. It was found that extensive minimization (more than 3000 iterations) was required at each of the docking positions to achieve the best agreement between computational and experimental distribution coefficients (Kd)[d subscript]. Molecular modeling techniques were also used to guide the development of a new charged cyclodextrin resolving agent, heptakis (6-O-carboxymethyl-2,3-dimethyl)-[beta]-cyclodextrin (HDMCM-[beta]-CD). Molecular computer aided design (MolCAD) analysis and docking techniques revealed that HDMCM-[beta]-CD would be superior to commercially available CDs for forming inclusion complexes with the target naphthalene derivative analytes. Molecular modeling studies also showed that significant intermolecular CD-CD interactions can occur under certain conditions, explaining some anomalous experimental findings. Additionally, the grid conformation-searching modeling technique was applied to chiral CDCE separations of dansyl amino acids (AAs) to explain separation behavior and to investigate different CD-CD interactions.
Download or read book The History of Cyclodextrins written by Grégorio Crini and published by Springer Nature. This book was released on 2020-09-29 with total page 409 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the historical development of Cyclodextrins by scientists who have made outstanding contribution to the field. Cyclodextrins are safe, cage-like molecules that have found major applications in many industrial sectors such as medicine, food, agriculture, environment and chemistry.
Download or read book Molecular Modeling of Geochemical Reactions written by James D. Kubicki and published by John Wiley & Sons. This book was released on 2016-07-22 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
