Molecular Modeling Applications In Crystallization Download Ebook PDF Epub Online

Author : Allan S. Myerson
Publisher : Cambridge University Press
Release : 2005-09-08
Page : 368
Category : Science
ISBN 13 : 9780521019514
Description :


The first book to introduce molecular modeling and its applications in crystallization - written by leading experts in the field.


Author : Rebecca Wade
Outi Salo-Ahen
Publisher : MDPI
Release : 2019-03-26
Page : 220
Category : Science
ISBN 13 : 3038976148
Description :


Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug–receptor interactions, the modeling of drug–receptor solvation, hydrogen bonding and polarization, and drug design against protein–protein interfaces and membrane protein receptors.


Author : Neil Widlak
Richard W. Hartel
Publisher : The American Oil Chemists Society
Release : 2001
Page : 246
Category : Technology & Engineering
ISBN 13 : 9781893997219
Description :


Annotation The crystallization and solidification properties of lipids influence their functional properties in biological systems, foods, personal care products, pharmaceuticals, and oleo chemicals. To help its members and others optimize products or systems containing lipids, the American Oil Chemists Society devoted its 2000 conference, held in Toronto, to the fundamental principles of lipid crystallization. The resulting 20 papers discuss phase behavior and polymorphism, lipid crystallization kinetics, microstructure and rheology, and crystallization in emulsions. They also consider applications to dairy systems, manufacturing chocolate confection, and the texture of fats. Annotation c. Book News, Inc., Portland, OR (booknews.com).


Author : Alexander Jules Bourque
Publisher :
Release : 2017
Page : 156
Category :
ISBN 13 :
Description :


The microstructure in a semicrystalline polymer material ultimately determines its material properties. Despite the abundance of research into the semicrystalline microstructure and its evolution during crystallization, a clear description of its development remains elusive. The advent of advanced computing and algorithms, however, have promoted molecular modeling of polymer crystallization, providing a new perspective on the development of the microstructure. This thesis revisits and challenges many aspects of microstructural development in macromolecular materials by applying new modeling techniques and recent technologies. Through atomistic simulations of n-alkane crystallization, this thesis presents new molecular evidence of surface nucleation processes that contribute to the propagation of the crystal growth front in a macromolecular system. Crystallization in polymeric systems has long been theorized to proceed by "secondary nucleation." In this work, molecular dynamics (MD) simulations were engineered to probe this surface nucleation process by systematically inducing crystal growth for a system of macromolecules. In a novel application of mean first passage time analysis, the critical surface nucleus sizes, waiting times, and surface nucleation rates were extracted from atomically-detailed molecular trajectories using a layer-by-layer approach. Insight from MD simulations was used to build a new kinetic model to describe the structure and rate of advancement of the growth front during crystallization. In the model, solidification occurs through the mechanisms of surface nucleation and lateral spreading of the solid phase within layers in the vicinity of the growth front. Transformation within each layer is described by an equation similar to the two-dimensional variant of the Johnson-Mehl-Avrami equation. The kinetic model is computationally efficient and predictive of important macroscopic observables. Finally, this thesis presents the first computational screening of nucleating agents for macromolecular crystallization. Screens were conducted for two families of crystal materials: tetrahedrally coordinated materials isomorphic to diamond and silicon, and 2D, hexagonally coordinated materials isomorphic to graphene. The induction time for heterogeneous nucleation was shown to depend strongly on crystallographic registry between the nucleating agent and the critical nucleus, but the severity of this registry requirement weakened with increasing strength of attraction to the surface of the nucleating agent. In an unprecedented find, the substrate rigidity significantly influenced heterogeneous nucleation. The molecular organization of nalkane chains at the nucleating surface was also investigated to build a fundamental understanding of the mechanisms for heterogeneous nucleation and spreading.


Author : Beena Rai
Publisher : CRC Press
Release : 2012-03-23
Page : 398
Category : Science
ISBN 13 : 1439840792
Description :


Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and


Author : Beena Rai
Publisher : CRC Press
Release : 2012-03-23
Page : 398
Category : Science
ISBN 13 : 1439840784
Description :


Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.


Author : Enrique Leal Jaen
Publisher :
Release : 2000
Page : 179
Category : Amorphous semiconductors
ISBN 13 :
Description :



Author : C.Richard A. Catlow
Veronique Van Speybroeck
Publisher : Elsevier
Release : 2017-09-20
Page : 370
Category : Technology & Engineering
ISBN 13 : 0128050586
Description :


Modelling and Simulation in the Science of Micro- and Meso-Porous Materials addresses significant developments in the field of micro- and meso-porous science. The book includes sections on Structure Modeling and Prediction, Synthesis, Nucleation and Growth, Sorption and Separation processes, Reactivity and Catalysis, and Fundamental Developments in Methodology to give a complete overview of the techniques currently utilized in this rapidly advancing field. It thoroughly addresses the major challenges in the field of microporous materials, including the crystallization mechanism of porous materials and rational synthesis of porous materials with controllable porous structures and compositions. New applications in emerging areas are also covered, including biomass conversion, C1 chemistry, and CO2 capture. Authored and edited by experts in the field of micro- and meso-porous materials Includes introductory material and background both on the science of microporous materials and on the techniques employed in contemporary modeling studies Rigorous enough for scientists conducting related research, but also accessible to graduate students in chemistry, chemical engineering, and materials science


Author : Allan Myerson
Publisher : Butterworth-Heinemann
Release : 2002-01-08
Page : 304
Category : Science
ISBN 13 : 9780080533513
Description :


Crystallization is an important separation and purification process used in industries ranging from bulk commodity chemicals to specialty chemicals and pharmaceuticals. In recent years, a number of environmental applications have also come to rely on crystallization in waste treatment and recycling processes. The authors provide an introduction to the field of newcomers and a reference to those involved in the various aspects of industrial crystallization. It is a complete volume covering all aspects of industrial crystallization, including material related to both fundamentals and applications. This new edition presents detailed material on crystallization of biomolecules, precipitation, impurity-crystal interactions, solubility, and design. Provides an ideal introduction for industrial crystallization newcomers Serves as a worthwhile reference to anyone involved in the field Covers all aspects of industrial crystallization in a single, complete volume


Author : Günter Reiter
Jens-Uwe Sommer
Publisher : Springer
Release : 2008-01-11
Page : 386
Category : Science
ISBN 13 : 3540458514
Description :


The classical view on polymer crystallization basically focused on the expla- tion of a few macroscopically observable parameters like the thickness of the resulting lamellar structure and the corresponding growth rates. However, the emerging paradigm for the description of chain crystals is too simple and cannot account for the complex non-equilibrium processes responsible for structure f- mation on various levels, ranging from the nanometer up to the millimeter scale. This complexity detected by several novel experimental results led to a renewed interest in this ”old” topic of polymer crystallization. These new ?ndings c- cern the early stages of the crystallization process, crystal formation in con?ned geometries like ultra-thin ?lms and the competition between (micro)phase s- aration and crystallization in copolymers and blends. In particular, high spatial resolution techniques such as atomic force microscopy provided deeper insight into the molecular organization of crystallizable polymers. Computer simu- tions based on microscopic processes were used to improve our understanding of how polymer crystals are nucleated and how they grow. New ideas emerged about possible multistage pathways which are followed during the formation of polymer lamellae. The importance and the consequences of the non-equilibrium character of polymer crystals got signi?cantly more attention. Links and ana- gies to growth phenomena and pattern formation in general are being developed. However, these ideas are still subject of intensive and controversial discussions.


Author : Lena Ohannesian
Anthony Streeter
Publisher : CRC Press
Release : 2001-11-09
Page : 608
Category : Medical
ISBN 13 : 9780824741945
Description :


Exploring the analysis of pharmaceuticals, including polymorphic forms, this book discusses regulatory requirements in pharmaceutical product development and pharmaceutical testing. It covers methods of drug separation and procedures such as capillary electrophoresis for chromatographic separation of molecules. Additional topics include drug formulation analysis using vibrational and magnetic resonance spectroscopy and identification of drug metabolites and decomposition products using such techniques as mass spectrometry. The book provides more than 300 tables, equations, drawings, and photographs, and convenient, easy-to-use indices, facilitating quick access to each topic.


Author :
Publisher :
Release :
Page :
Category :
ISBN 13 : 981447049X
Description :



Author : R Holland Cheng
Lena Hammar
Publisher : World Scientific
Release : 2004-06-21
Page : 432
Category : Science
ISBN 13 : 9814483966
Description :


Biological processes involving large macromolecular assemblies are thought to be a dynamic consequence of cooperativity and metastability. The folding of a peptide chain creates local environments from which “activity” can emerge. In the same way, the assembly of large molecular complexes creates dynamic features that would only be feasible in a large construct. The biological implications of such adaptation are explored as it applies to the static quasisymmetry situations, as well as to the dynamics of structural transitions. The current wealth of solved high-resolution complex structures makes this an appropriate time to summarize the state of the art in structural dynamics of living architectures. With contributions by leading scientists in the fields of virology, bacterial flagellum, cytoskeleton, ribosome and giant enzymes, this important book presents cutting-edge knowledge in the various fields of structural proteomics of very large molecular assemblies, with the focus on their mechanisms of action. Contents:Geometry and Action in VirusesApproaching Large Assemblies in MembranesProtein ShuttleGiant EnzymesRibosomesMotion EnginesAround the Bench Proteomics Readership: Researchers, academics and graduate students in structural biology, molecular biology, biochemistry, virology, biophysics, crystallography and electron microscopy. Keywords:Electron Cryo-Microscopy;Crystallography;Macromoleculars;Atomic Force Microscopy;Functional Proteomics;Virus Structure;Ribosomal Structure;Cytosceleton;Actin Filament;Enzymes


Author : Ewa Piorkowska
Gregory C. Rutledge
Publisher : John Wiley & Sons
Release : 2013-05-30
Page : 498
Category : Technology & Engineering
ISBN 13 : 1118541804
Description :


Polymeric crystals are more complex in nature than other materials' crystal structures due to significant structural disorder present. The only comprehensive reference on polymer crystallization, Handbook of Polymer Crystallization provides readers with a broad, in-depth guide on the subject, covering the numerous problems encountered during crystallization as well as solutions to resolve those problems to achieve the desired result. Edited by leading authorities in the field, topics explored include neat polymers, heterogeneous systems, polymer blends, polymer composites orientation induced crystallization, crystallization in nanocomposites, and crystallization in complex thermal processing conditions.


Author : Jim Litster
Publisher : Cambridge University Press
Release : 2016-10-31
Page : 328
Category : Science
ISBN 13 : 1107007372
Description :


A unique text providing comprehensive coverage of fundamental particle science, processing and technology. Including quantitative tools, real-world case studies and end-of-chapter problems, it is ideal for students in engineering and applied sciences, as well as for practitioners in a range of industries manufacturing particulate products.


Author : Jean-Pierre Llored
Publisher : Cambridge Scholars Publishing
Release : 2014-09-26
Page : 780
Category : Philosophy
ISBN 13 : 1443867942
Description :


This volume connects chemistry and philosophy in order to face questions raised by chemistry in our present world. The idea is first to develop a kind of philosophy of chemistry which is deeply rooted in the exploration of chemical activities. We thus work in close contact with chemists (technicians, engineers, researchers, and teachers). Following this line of reasoning, the first part of the book encourages current chemists to describe their workaday practices while insisting on the importance of attending to methodological, metrological, philosophical, and epistemological questions related to their activities. It deals with sustainable chemistry, chemical metrology, nanochemistry, and biochemistry, among other crucial topics. In doing so, those chemists invite historians and philosophers to provide ideas for future developments. In a nutshell, this part is a call for forthcoming collaborations focused on instruments and methods, that is on ways of doing chemistry. The second part of the book illustrates the multifarious ways to study chemistry and even proposes new approaches to doing so. Each approach is interesting and incomplete but the emergent whole is richer than any of its components. Analytical work needs socio-historical expertise as well as many other approaches in order to keep on investigating chemistry to greater and greater depth. This heterogeneity provides a wide set of methodological perspectives not only about current chemical practices but also about the ways to explore them philosophically. Each approach is a resource to study chemistry and to reflect upon what doing philosophy of science can mean. In the last part of the volume, philosophers and chemists propose new concepts or reshape older ones in order to think about chemistry. The act of conceptualization itself is queried as well as the relationships between concepts and chemical activities. Prefaced by Nobel Laureate in Chemistry, Roald Hoffmann, and by the President of the International Society for the Philosophy of Chemistry, Rom Harré, this volume is a plea for the emergence of a collective cleverness and aims to foster inventiveness.


Author : Mingoo Jin
Publisher : Springer Nature
Release : 2020-04-18
Page : 191
Category : Science
ISBN 13 : 9811540632
Description :


This book highlights and investigates novel solid-state luminescent properties of crystals with stimuli-responsive behavior. Several novel molecular designs for controlling crystal structures with photo-physical properties are described, with a special focus on external stimuli-responsive properties. The major goal of the material design concept was to capitalize on the chirality of crystals with stimuli-responsive properties. To allow crystals’ chirality to be controlled and modified by means of external stimulation, the axial chirality of biaryl moiety was employed and, interestingly, produced several novel mechano- and vapo-responsive luminescent properties based on crystal-to-crystal or single-crystal-to-single-crystal phase transitions. In addition, the book details how the molecular rotation of luminophores in the solid phase can be used to achieve corresponding thermal-responsive phosphorescence. The reports presented here illustrate how the author has succeeded in controlling structural factors in a bulk environment by using molecular design with linking to photo-physical properties. The content will be of great interest to researchers in the field, and to members of chemical and material science societies.


Author : Xiang Yang Liu
Publisher : Springer Science & Business Media
Release : 2012-12-09
Page : 387
Category : Science
ISBN 13 : 1461453720
Description :


Methods in bioinspiration and biomimicking have been around for a long time. However, due to current advances in modern physical, biological sciences, and technologies, our understanding of the methods have evolved to a new level. This is due not only to the identification of mysterious and fascinating phenomena but also to the understandings of the correlation between the structural factors and the performance based on the latest theoretical, modeling, and experimental technologies. Bioinspiration: From Nano to Micro Scale provides readers with a broad view of the frontiers of research in the area of bioinspiration from the nano to macroscopic scales, particularly in the areas of biomineralization, antifreeze protein, and antifreeze effect. It also covers such methods as the lotus effect and superhydrophobicity, structural colors in animal kingdom and beyond, as well as behavior in ion channels. A number of international experts in related fields have contributed to this book, which offers a comprehensive and synergistic look into challenging issues such as theoretical modeling, advanced surface probing, and fabrication. The book also provides a link to the engineering of novel advanced materials playing an important role in advancing technologies in various fields.


Author : Christer B Aakeröy
Abhijeet S Sinha
Publisher : Royal Society of Chemistry
Release : 2018-07-13
Page : 354
Category : Science
ISBN 13 : 1788014898
Description :


Multi-component crystalline systems or co-crystals have received tremendous attention from academia and industry alike in the past decade. Applications of co-crystals are varied and are likely to positively impact a wide range of industries dealing with molecular solids. Co-crystallization has been used to improve the properties and performance of materials from pharmaceuticals to energetic materials, as well as for separation of compounds. This book combines co-crystal applications of commercial and practical interest from diverse fields in to a single volume. It also examines effective structural design of co-crystals, and provides insights into practical synthesis and characterization techniques. Providing a useful resource for postgraduate students new to applied co-crystal research and crystal engineering, it will also be of interest to established researchers in academia or industry.


Author : C. Gopi Mohan
Publisher : Springer
Release : 2019-01-10
Page : 406
Category : Science
ISBN 13 : 3030052826
Description :


This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologically active novel molecular entities. It presents a clear concept of the molecular mechanism of different drug targets and explores methods to help understand drug resistance. In addition, it includes chapters dedicated to natural-product- derived medicines, combinatorial drug discovery, the CryoEM technique for structure-based drug design and big data in drug discovery. The book offers an invaluable resource for graduate and postgraduate students, as well as for researchers in academic and industrial laboratories working in the areas of chemoinformatics, medicinal and pharmaceutical chemistry and pharmacoinformatics.