Computational Approaches In Supramolecular Chemistry With A Special Focus On Virtual Screening
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Computational Approaches In Supramolecular Chemistry With A Special Focus On Virtual Screening
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Author : Andreas Steffen
language : en
Publisher:
Release Date : 2008
Computational Approaches In Supramolecular Chemistry With A Special Focus On Virtual Screening written by Andreas Steffen and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with categories.
Deutsche Nationalbibliographie Und Bibliographie Der Im Ausland Erschienenen Deutschsprachigen Ver Ffentlichungen
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Author :
language : de
Publisher:
Release Date : 2009
Deutsche Nationalbibliographie Und Bibliographie Der Im Ausland Erschienenen Deutschsprachigen Ver Ffentlichungen written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009 with Dissertations, Academic categories.
The Discovery And Utility Of Chemical Probes In Target Discovery
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Author : Paul Brennan
language : en
Publisher: Royal Society of Chemistry
Release Date : 2020-11-25
The Discovery And Utility Of Chemical Probes In Target Discovery written by Paul Brennan and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-25 with Science categories.
Numerous genetic methods can be utilised to link a phenotype to a single molecular target but annotated small molecule chemical probes and even entire chemogenomic libraries are increasingly being used as a complementary approach. This book will comprehensively cover the state of the art in chemical probes and best practice for use in target discovery, illustrated throughout with examples. Ideal for students and established biochemists, the book will also cover new technologies for probe discovery, new probe modalities, the new field of probes for RNA targets and the mature field of kinase chemical probes.
Computational Approaches In Supramolecular Chemistry
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Author : G. Wipff
language : en
Publisher: Springer Science & Business Media
Release Date : 1994-03-31
Computational Approaches In Supramolecular Chemistry written by G. Wipff and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994-03-31 with Science categories.
Supramolecular chemistry has been defined by J.-M. Lehn as "a highly interdisciplinary field of science covering the chemical, physical, and biological features of chemical species of higher complexity, that are held together and organized by means of intermolecular (noncovalent) binding interactions" (Science, 1993). Recognition, reactivity, and transport represent three basic functional features, in essence dynami~s, which may be translated into structural features. The purpose of the NATO workshop which took place september 1-5, 1993 at the Bischenberg (near Strasbourg) was to present computations which may contribute to the atomic level understanding of the structural and thermodynamical features involved in the processes of molecular recognition and supramolecular organization. of "supra-molecular modeling". Other The main focus was therefore, on the many facets applications of computers in chemistry, such as automation, simulation of processes, procedures for fitting kinetic or thermodynamic data, computer assisted synthetic strategies, use of data bases for structure elucidation or for bibliographic searches, have an obvious impact in supramolecular chemistry as well, but were not presented at the workshop.
Index Medicus
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Author :
language : en
Publisher:
Release Date : 2003
Index Medicus written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Medicine categories.
Vols. for 1963- include as pt. 2 of the Jan. issue: Medical subject headings.
Functional Supramolecular Nanoassemblies Of Conjugated Molecules
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Author : Penglei Chen
language : en
Publisher: Frontiers Media SA
Release Date : 2020-01-13
Functional Supramolecular Nanoassemblies Of Conjugated Molecules written by Penglei Chen and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-01-13 with categories.
Π-conjugated systems of delocalized aromatic electrons along their backbones, including conjugated small molecules, oligomers, polymers, and carbonaceous materials, etc., have received considerable attention from a wide variety of scientific and technical communities. Compared to inorganic materials, the advantages of those based on π-tectons lie in their broad diversity, flexibility, and tunability with regard to structure/geometry/morphology, processability, composition, functionality, electronic/band structure, etc. In terms of sophisticated molecular engineering, these features endow them not only with excellent self-assembly properties but also with unique optical, electrical, mechanical, photophysical, photochemical, and biochemical attributes. This renders them promising scaffolds for advanced functional materials (AFMs) in numerous areas of general interest such as electronics, optics, optoelectronics, photovoltaics, magnetic and piezoelectric devices, sensors, catalysts, biomedicines, and others. With regard to the design/synthesis of novel π-tectons, the launch of diverse assembly/fabrication protocols, theoretical calculations, etc., the past several decades have witnessed tremendous advancements along this direction. Thus far, a vast array of high-performance π-tectons-based AFMs have been initiated. To some extent, the cooperative principle of π-πstacking and other noncovalent interactions has been revealed, and the structure-property relationships have been disclosed. Despite the existing progress, this field still faces challenges, for example: (i) the need for scalable assembly/manufacture under ambient conditions—with low-cost, facile, environmentally-friendly protocols (ii) clearer correlations bridging the underlying intricate relationships of each successive step in assembly/manufacture (iii) corresponding theoretical calculations for guiding the rational design of π-tectons that elucidate the cooperative principle of π-π stacking and other noncovalent interactions, as well as the principle of structure-performance correlation (iv) stability and durability, among the most important concerns regarding their commercialization The advancements accumulated during the past decades have established a solid foundation for the further development of π-conjugated systems-based AFMs. We believe that with unrelenting efforts from both scientific and technical communities of various backgrounds, their practical applications will eventually be fulfilled. This Research Topic aims to address the above-mentioned challenges
Self Healing Materials
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Author : Peeyush Phogat
language : en
Publisher: Springer Nature
Release Date : 2025-07-05
Self Healing Materials written by Peeyush Phogat and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-07-05 with Science categories.
This book highlights the transformative potential of self-healing materials in addressing global challenges related to sustainability, durability, and efficiency across industries. By bridging the disciplines of physics, chemistry, and engineering, it provides a comprehensive exploration of self-healing mechanisms, material classifications, and cutting-edge applications in energy systems, biomedical devices, and infrastructure. The book also delves into the thermodynamics, kinetics, and biomimetic inspirations driving advancements in this field. With an emphasis on scalability, environmental impact, and future technologies, this resource equips researchers, engineers, and professionals with the knowledge to innovate and implement sustainable solutions. It is an essential guide for those aiming to contribute to a circular economy and design materials for a more resilient and eco-friendly future.
Stimulating Concepts In Chemistry
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Author : Fritz Vögtle
language : en
Publisher: John Wiley & Sons
Release Date : 2000
Stimulating Concepts In Chemistry written by Fritz Vögtle and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with Science categories.
Fresh ideas have always been a necessary ingredient for progress in chemistry. Without a continuous supply of stimulating ideas from creative researchers, there would be no new insights into the subject. But what are some of the ideas that pervade modern chemistry? The answer to this question is to be found in "Stimulating Concepts in Chemistry". In a collection of 24 essays, a group of leading researchers provides an overview of the most recent developments in their fields. Readers can find out about modern concepts in chemistry such as self-assembly, nanochemistry, and molecular machines. Moreover, many spectacular advances have been achieved from the fusion of chemistry with life and materials science - a development which is illustrated by contributions on enzyme mimics, molecular wires, and chemical sensors. Further, the essayists write about new nanomaterials, efficient methods in synthesis, and big biomolecules - indeed, many of the topics that have dominated some of the recent discussions in chemistry. This outstanding text makes use of a special layout to reflect the editors' aim of presenting concepts in the form of essays. Thus, the book is not merely another source of knowledge but is intended to stimulate readers to develop their own ideas and concepts. This format should help to make the book interesting to a wide range of scientists. Students of chemistry will benefit from the different style of presentation of their subject, while researchers in industry and academia will welcome the exciting way in which some of the most challenging concepts in modern chemistry are presented.
Peterson S Graduate And Professional Programs
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Author : Peterson's Guides Staff
language : en
Publisher: Peterson Nelnet Company
Release Date : 2007-12
Peterson S Graduate And Professional Programs written by Peterson's Guides Staff and has been published by Peterson Nelnet Company this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-12 with Education categories.
The six volumes of Peterson's Annual Guides to Graduate Study, the only annually updated reference work of its kind, provide wide-ranging information on the graduate and professional programs offered by accredited colleges and universities in the United States and U.S. territories and those in Canada, Mexico, Europe, and Africa that are accredited by U.S. accrediting bodies. Books 2 through 6 are divided into sections that contain one or more directories devoted to individual programs in a particular field. Book 1 includes institutional profiles indicating the degrees offered, enrollment figures, admission and degree requirements, tuition, financial aid, housing, faculty, research projects and facilities, and contacts at more than 2,000 institutions.
Chemoinformatics Approaches To Virtual Screening
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Author : Alexandre Varnek
language : en
Publisher: Royal Society of Chemistry
Release Date : 2008
Chemoinformatics Approaches To Virtual Screening written by Alexandre Varnek and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Computers categories.
Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. It is distinct from other computational molecular modeling approaches in that it uses unique representations of chemical structures in the form of multiple chemical descriptors; has its own metrics for defining similarity and diversity of chemical compound libraries; and applies a wide array of statistical, data mining and machine learning techniques to very large collections of chemical compounds in order to establish robust relationships between chemical structure and its physical or biological properties. Chemoinformatics addresses a broad range of problems in chemistry and biology; however, the most commonly known applications of chemoinformatics approaches have been arguably in the area of drug discovery where chemoinformatics tools have played a central role in the analysis and interpretation of structure-property data collected by the means of modern high throughput screening. Early stages in modern drug discovery often involved screening small molecules for their effects on a selected protein target or a model of a biological pathway. In the past fifteen years, innovative technologies that enable rapid synthesis and high throughput screening of large libraries of compounds have been adopted in almost all major pharmaceutical and biotech companies. As a result, there has been a huge increase in the number of compounds available on a routine basis to quickly screen for novel drug candidates against new targets/pathways. In contrast, such technologies have rarely become available to the academic research community, thus limiting its ability to conduct large scale chemical genetics or chemical genomics research. However, the landscape of publicly available experimental data collection methods for chemoinformatics has changed dramatically in very recent years. The term "virtual screening" is commonly associated with methodologies that rely on the explicit knowledge of three-dimensional structure of the target protein to identify potential bioactive compounds. Traditional docking protocols and scoring functions rely on explicitly defined three dimensional coordinates and standard definitions of atom types of both receptors and ligands. Albeit reasonably accurate in many cases, conventional structure based virtual screening approaches are relatively computationally inefficient, which has precluded them from screening really large compound collections. Significant progress has been achieved over many years of research in developing many structure based virtual screening approaches. This book is the first monograph that summarizes innovative applications of efficient chemoinformatics approaches towards the goal of screening large chemical libraries. The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision support scientific discipline. The approaches discussed by the contributors to the monograph rely on chemoinformatics concepts such as: -representation of molecules using multiple descriptors of chemical structures -advanced chemical similarity calculations in multidimensional descriptor spaces -the use of advanced machine learning and data mining approaches for building quantitative and predictive structure activity models -the use of chemoinformatics methodologies for the analysis of drug-likeness and property prediction -the emerging trend on combining chemoinformatics and bioinformatics concepts in structure based drug discovery The chapters of the book are organized in a logical flow that a typical chemoinformatics project would follow - from structure representation and comparison to data analysis and model building to applications of structure-property relationship models for hit identification and chemical library design. It opens with the overview of modern methods of compounds library design, followed by a chapter devoted to molecular similarity analysis. Four sections describe virtual screening based on the using of molecular fragments, 2D pharmacophores and 3D pharmacophores. Application of fuzzy pharmacophores for libraries design is the subject of the next chapter followed by a chapter dealing with QSAR studies based on local molecular parameters. Probabilistic approaches based on 2D descriptors in assessment of biological activities are also described with an overview of the modern methods and software for ADME prediction. The book ends with a chapter describing the new approach of coding the receptor binding sites and their respective ligands in multidimensional chemical descriptor space that affords an interesting and efficient alternative to traditional docking and screening techniques. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening and there are very few books related to modern developments in this field. The focus on extending the experiences accumulated in traditional areas of chemoinformatics research such as Quantitative Structure Activity Relationships (QSAR) or chemical similarity searching towards virtual screening make the theme of this monograph essential reading for researchers in the area of computer-aided drug discovery. However, due to its generic data-analytical focus there will be a growing application of chemoinformatics approaches in multiple areas of chemical and biological research such as synthesis planning, nanotechnology, proteomics, physical and analytical chemistry and chemical genomics.