Download or read book Modelling Molecular Flexibility for Crystal Structure Prediction written by and published by . This book was released on 2015 with total page 181 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Modelling Molecular Flexibility for Crystal Structure Prediction written by Ogaga Glory Uzoh and published by . This book was released on 2015 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Molecular Flexibility in Crystal Structure Prediction written by Andrey Kazantsev and published by . This book was released on 2011 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Incorporating Molecular Flexibility and Conformational Variability Into Crystal Structure Prediction written by Thomas Simon Gee and published by . This book was released on 2017 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Extending Crystal Structure Prediction Methods Towards Flexible Molecules written by Hugh Patrick George Thompson and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Prediction and Calculation of Crystal Structures written by Sule Atahan-Evrenk and published by Springer. This book was released on 2014-05-06 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. 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 are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.

Download or read book Expanding Crystal Structure Prediction to Larger and More Flexible Molecules of Pharmaceutical Interest written by Luca Iuzzolino and published by . This book was released on 2018 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Non covalent Interactions in Quantum Chemistry and Physics written by Alberto Otero de la Roza and published by Elsevier. This book was released on 2017-06-15 with total page 478 pages. Available in PDF, EPUB and Kindle. Book excerpt: Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications. The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques. - Summarizes the state-of-the-art in the computational intermolecular interactions field in a comprehensive work - Introduces students and researchers from related fields to the topic of computational non-covalent interactions, providing a single unified source of information - Presents the theoretical foundations of current quantum mechanical methods alongside a collection of examples on how they can be applied to solve practical problems

Download or read book Modern Methods of Crystal Structure Prediction written by Artem R. Oganov and published by John Wiley & Sons. This book was released on 2011-08-04 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: Gathering leading specialists in the field of structure prediction, this book provides a unique view of this complex and rapidly developing field, reflecting the numerous viewpoints of the different authors. A summary of the major achievements over the last few years and of the challenges still remaining makes this monograph very timely.

Download or read book Protein Flexibility and Folding written by Leslie A. Kuhn and published by Elsevier Science. This book was released on 2001 with total page 178 pages. Available in PDF, EPUB and Kindle. Book excerpt: NMR spin relaxation methods for characterization of disorder and folding in proteins (C. Bracken). Steered molecular dynamics investigations of protein function (B. Isralewitz, J. Baudry, J. Gullingsrud, D. Kosztin, K. Schulten). Intrinsically disordered protein (A. K. Dunker, J. D. Lawson, C. J. Brown, R. M. Williams, P. Romero, J. S. Oh, C. J. Oldfield, A. M. Campen, C. M. Ratliff, K. W. Hipps, J. Ausio, M. S. Nissen, R. Reeves, C. Kang, C. R. Kissinger, R. W. Bailey, M. D. Griswold, Wath Chiu, E. C. Garner, Z. Obradovic). protein flexibility and dynamics using constraint theory (M. F. Thorpe, M. Lei, A. J. Rader, D. J. Jacobs, L. A. Kuhn). Structure and dynamics of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase (H. Yan, J. Blaszczyk, B. Xiao, G. Shi, Xinhua Ji). Sampling activated mechanisms in proteins with the activation-relaxation technique (N. Mousseau, P. Derreumaux, G. T. Barkema, R. Maleks). Constructing smooth potential functions for protein folding (G. M. Crippen). Experimental approaches to protein folding based on the concept of a slow hydrogen exchange core (C. Woodward, E. Barbar, N. Carulla, J. Battiste, G. Barany). Structural transitions in neutral and charged proteins in vacuo (G. A. Arteca, O. Tapia). Capture and identification of folding intermediates of cystinyl proteins by cyanylation and mass spectrometry (J. T. Watson, Y. Yang, J. Wu). Solid state NMR measurements of conformation and conformational distributions in the membrane-bound HIV-1 fusion peptide (J. Yang, P. D. Parkanzky, B. A. Khunte, C. G. Canlas, R. Yang, C. M. Gabrys, D. P. Weliky). Continuum solvent molecular dynamics study of flexibility in interleukin-8 (W. Cornell, R. Abseher, M. Nilges, D. A. Case). State of the art in studying protein folding and protein structure prediction using molecular dynamics methods (M. R. Lee, Y. Duan, P. A. Kollman). Evolution of functionality in lattice proteins (P. D. Williams, D. D. Pollock, R. A. Goldstein). The designability of protein structures (R. Helling, Hao Li, R. Mélin, Jonathan Miller, Ned Wingreen, Chen Zeng, C. Tang). Comparing protein structures: a gaussian-based approach to the three-dimensional structural similarity of proteins (G. M. Maggiora, D. C. Rohrer, J. Mestres).

Download or read book Organic Crystal Engineering written by Edward R. T. Tiekink and published by John Wiley & Sons. This book was released on 2010-01-15 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organic Crystal Engineering provides reviews of topics in organic crystal engineering that will be of interest to all researchers in molecular solid-state chemistry. Specialist reviews written by internationally recognized researchers, drawn from both academia and industry, cover topics including crystal structure prediction features, polymorphism, reactions in the solid-state, designing new arrays and delineating prominent intermolecular forces for important organic molecules.

Download or read book Molecular and Crystal Structure Models written by Anne Walton and published by . This book was released on 1978 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Pharmaceutical Crystals written by Tong Li and published by John Wiley & Sons. This book was released on 2018-09-03 with total page 578 pages. Available in PDF, EPUB and Kindle. Book excerpt: An important resource that puts the focus on understanding and handling of organic crystals in drug development Since a majority of pharmaceutical solid-state materials are organic crystals, their handling and processing are critical aspects of drug development. Pharmaceutical Crystals: Science and Engineering offers an introduction to and thorough coverage of organic crystals, and explores the essential role they play in drug development and manufacturing. Written contributions from leading researchers and practitioners in the field, this vital resource provides the fundamental knowledge and explains the connection between pharmaceutically relevant properties and the structure of a crystal. Comprehensive in scope, the text covers a range of topics including: crystallization, molecular interactions, polymorphism, analytical methods, processing, and chemical stability. The authors clearly show how to find solutions for pharmaceutical form selection and crystallization processes. Designed to be an accessible guide, this book represents a valuable resource for improving the drug development process of small drug molecules. This important text: Includes the most important aspects of solid-state organic chemistry and its role in drug development Offers solutions for pharmaceutical form selection and crystallization processes Contains a balance between the scientific fundamental and pharmaceutical applications Presents coverage of crystallography, molecular interactions, polymorphism, analytical methods, processing, and chemical stability Written for both practicing pharmaceutical scientists, engineers, and senior undergraduate and graduate students studying pharmaceutical solid-state materials, Pharmaceutical Crystals: Science and Engineering is a reference and textbook for understanding, producing, analyzing, and designing organic crystals which is an imperative skill to master for anyone working in the field.

Download or read book The Crystalline States of Organic Compounds written by Angelo Gavezzotti and published by Elsevier. This book was released on 2021-11-25 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth. Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry. - Condenses theoretical information and practical methods in a single resource - Provides a guide on the use of crystallographic databases, structure statistics, and molecular simulations - Includes a large number of worked examples and tutorials, with extensive graphics and multimedia

Download or read book Implications of Molecular and Materials Structure for New Technologies written by Judith A K Howard and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 363 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials. These activities now encompass a broad chemical spectrum, reflected in the contributions published here, which cover: modern crystallographic techniques, databases and knowledge bases of experimental results, computational techniques and their interplay with experimental information, hydrogen bonding and other intermolecular interactions, supramolecular assembly and crystal structure prediction, and practical examples of materials design. Each author is a recognised expert and the volume contains state-of-the-art results set in the context of essential background material and augmented by extensive bibliographies. The volume provides a coherent introduction to a rapidly developing field and will be of value to both specialists and non-specialists at the doctoral and post-doctoral levels.

Download or read book Crystal Engineering From Molecules and Crystals to Materials written by Dario Braga and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: Crystal engineering is an interdisciplinary area that cuts across the traditional subdivisions of chemistry. Fuelled by our increasingly precise understanding of the chemistry and properties of supramolecular systems, interest in the potential of the field has increased rapidly. The topics discussed in the 28 contributions in this book provide a state-of-the-art description of the field and offer new research ideas that, if pursued, will serve to strengthen the field at the interface between supramolecular chemistry and materials science.

Download or read book The Importance of Pi Interactions in Crystal Engineering written by Edward R. T. Tiekink and published by John Wiley & Sons. This book was released on 2012-04-09 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Crystal engineers aim to control the way molecules aggregate in the crystalline phase and are therefore concerned with crystal structure prediction, polymorphism, and discovering the relative importance of different types of intermolecular forces and their influence on molecular structure. In order to design crystal structures, knowledge of the types, strengths, and nature of possible intermolecular interactions is essential. Non-covalent interactions involving p-systems is a theme that is under extensive investigation as these interactions can be inductors for the assembly of a vast array of supramolecular architectures. The Importance of Pi-Interactions in Crystal Engineeringcovers topics ranging from the identification of interactions involving p-systems, their impact on molecular and crystal structure in both organic and metallorganic systems, and how these interactions might be exploited in the design of new materials. Specialist reviews are written by internationally recognized researchers drawn from both academia and industry. The Importance of Pi-Interactions in Crystal Engineeringprovides an essential overview of this important aspect of crystal engineering for both entrants to the field as well as established practitioners, and for those working in crystallography, medicinal and pharmaceutical sciences, solid-state chemistry, physical chemistry, materials and nanotechnology