A Guide To Framework Molecular Modeling
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Molecular Modeling And Simulation
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Author : Tamar Schlick
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-18
Molecular Modeling And Simulation written by Tamar Schlick 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 2013-04-18 with Science categories.
Science is a way of looking, reverencing. And the purpose of all science, like living, which amounts to the same thing, is not the ac cumulation of gnostic power, the fixing of formulas for the name of God, the stockpiling of brutal efficiency, accomplishing the sadistic myth of progress. The purpose of science is to revive and cultivate a perpetual state of wonder. For nothing deserves wonder so much as our capacity to experience it. Roald Hoffman and Shira Leibowitz Schmidt, in Old Wine, New Flasks: Re. flections on Science and Jewish Tradition (W. H. Freeman, 1997). Challenges in Teaching Molecular Modeling This textbook evolved from a graduate course termed Molecular Modeling intro duced in the fall of 1996 at New York University. The primary goal of the course is to stimulate excitement for molecular modeling research - much in the spirit of Hoffman and Leibowitz Schmidt above - while providing grounding in the discipline. Such knowledge is valuable for research dealing with many practical problems in both the acadernic and industrial sectors, from developing treatments for AIDS (via inhibitors to the protease enzyme of the human imrnunodeficiency virus, HIV-1) to designing potatoes that yie1d spot-free potato chips (via trans genic potatoes with altered carbohydrate metabolism). In the course of writing xii Preface this text, the notes have expanded to function also as an introduction to the field for scientists in other disciplines by providing a global perspective into problems and approaches, rather than a comprehensive survey.
Molecular Modeling
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Author : Hans-Dieter Höltje
language : en
Publisher: John Wiley & Sons
Release Date : 2008-07-11
Molecular Modeling written by Hans-Dieter Höltje 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 2008-07-11 with Science categories.
Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!
Organic Chemistry 13e Student Study Guide And Solutions Manual
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Author : T. W. Graham Solomons
language : en
Publisher: John Wiley & Sons
Release Date : 2022-05-03
Organic Chemistry 13e Student Study Guide And Solutions Manual written by T. W. Graham Solomons 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 2022-05-03 with Science categories.
Organic Chemistry, Student Study Guide and Solutions Manual, 13th Edition offers the full solutions for select exercises from the text.
A Framework To Guide Selection Of Chemical Alternatives
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Author : National Research Council
language : en
Publisher: National Academies Press
Release Date : 2014-10-29
A Framework To Guide Selection Of Chemical Alternatives written by National Research Council and has been published by National Academies Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-10-29 with Science categories.
Historically, regulations governing chemical use have often focused on widely used chemicals and acute human health effects of exposure to them, as well as their potential to cause cancer and other adverse health effects. As scientific knowledge has expanded there has been an increased awareness of the mechanisms through which chemicals may exert harmful effects on human health, as well as their effects on other species and ecosystems. Identification of high-priority chemicals and other chemicals of concern has prompted a growing number of state and local governments, as well as major companies, to take steps beyond existing hazardous chemical federal legislation. Interest in approaches and policies that ensure that any new substances substituted for chemicals of concern are assessed as carefully and thoroughly as possible has also burgeoned. The overarching goal of these approaches is to avoid regrettable substitutions, which occur when a toxic chemical is replaced by another chemical that later proved unsuitable because of persistence, bioaccumulation, toxicity, or other concerns. Chemical alternative assessments are tools designed to facilitate consideration of these factors to assist stakeholders in identifying chemicals that may have the greatest likelihood of harm to human and ecological health, and to provide guidance on how the industry may develop and adopt safer alternatives. A Framework to Guide Selection of Chemical Alternatives develops and demonstrates a decision framework for evaluating potentially safer substitute chemicals as primarily determined by human health and ecological risks. This new framework is informed by previous efforts by regulatory agencies, academic institutions, and others to develop alternative assessment frameworks that could be operationalized. In addition to hazard assessments, the framework incorporates steps for life-cycle thinking - which considers possible impacts of a chemical at all stages including production, use, and disposal - as well as steps for performance and economic assessments. The report also highlights how modern information sources such as computational modeling can supplement traditional toxicology data in the assessment process. This new framework allows the evaluation of the full range of benefits and shortcomings of substitutes, and examination of tradeoffs between these risks and factors such as product functionality, product efficacy, process safety, and resource use. Through case studies, this report demonstrates how different users in contrasting decision contexts with diverse priorities can apply the framework. This report will be an essential resource to the chemical industry, environmentalists, ecologists, and state and local governments.
Molecular Marketing Market Leadership Creative Modeling
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Author : Iveta Merlinova
language : en
Publisher: CINNAM
Release Date : 2015
Molecular Marketing Market Leadership Creative Modeling written by Iveta Merlinova and has been published by CINNAM this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with Business & Economics categories.
Metal Organic Frameworks
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Author : Jianwen Jiang
language : en
Publisher: CRC Press
Release Date : 2015-01-28
Metal Organic Frameworks written by Jianwen Jiang and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-01-28 with Science categories.
Metal-organic frameworks (MOFs) have emerged as a new family of nanoporous materials. With an enormous choice of inorganic/organic building blocks, MOFs possess a wide range of surface area, pore size, and functionality and, thus, have been considered versatile materials for many potential applications. This book presents a broad collection of rece
Metal Organic Frameworks
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Author : Bhawana Jain
language : en
Publisher: Elsevier
Release Date : 2024-04-26
Metal Organic Frameworks written by Bhawana Jain and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-04-26 with Science categories.
Metal Organic Frameworks: Fundamentals to Advanced offers a substantial and complete treatment of published results. The book includes a summary of current research, along with an in- depth explanation of Metal organic frameworks (MOFs) and applications in this versatile area. Metal organic frameworks (MOFs) are structured frameworks made up of metal ions and organic molecules. These materials are similar to sponges and can absorb, retain and remove molecules from their pores. As a result, metal-organic frameworks (MOFs) are the most rapidly evolving substances in chemistry with the highest surface areas due to their well-ordered pore structure.The exciting and vast surface area allows for more chemical reactions and molecule adsorption, hence this new resource provides the newest updates on the topics covered. - Covers the synthetic advantages and versatile applications of metal-organic frameworks (MOFs) due to their organic-inorganic hybrid nature and unique porous structure - Includes energy applications such as batteries, fuel storage, fuel cells, hydrogen evaluation reactions and super capacitors - Features information on using MOFs as a replacement to conventional engineering materials as they are lightweight, less costly, environmentally-friendly and sustainable
Applied Computer Aided Drug Design Models And Methods
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Author : Igor José dos Santos Nascimento
language : en
Publisher: Bentham Science Publishers
Release Date : 2023-12-08
Applied Computer Aided Drug Design Models And Methods written by Igor José dos Santos Nascimento and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-12-08 with Science categories.
Designing and developing new drugs is an expensive and time-consuming process, and there is a need to discover new tools or approaches that can optimize this process. Applied Computer-Aided Drug Design: Models and Methods compiles information about the main advances in computational tools for discovering new drugs in a simple and accessible language for academic students to early career researchers. The book aims to help readers understand how to discover molecules with therapeutic potential by bringing essential information about the subject into one volume. Key Features · Presents the concepts and evolution of classical techniques, up to the use of modern methods based on computational chemistry in accessible format. · Gives a primer on structure- and ligand-based drug design and their predictive capacity to discover new drugs. · Explains theoretical fundamentals and applications of computer-aided drug design. · Focuses on a range of applications of the computations tools, such as molecular docking; molecular dynamics simulations; homology modeling, pharmacophore modeling, quantitative structure-activity relationships (QSAR), density functional theory (DFT), fragment-based drug design (FBDD), and free energy perturbation (FEP). · Includes scientific reference for advanced readers Readership Students, teachers and early career researchers.
Towards A Competence Based View On Models And Modeling In Science Education
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Author : Annette Upmeier zu Belzen
language : en
Publisher: Springer Nature
Release Date : 2020-01-01
Towards A Competence Based View On Models And Modeling In Science Education written by Annette Upmeier zu Belzen and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-01-01 with Science categories.
The book takes a closer look at the theoretical and empirical basis for a competence-based view of models and modeling in science learning and science education research. Current thinking about models and modeling is reflected. The focus lies on the development of modeling competence in science education, and on philosophical aspects, including perspectives on nature of science. The book explores, interprets, and discusses models and modeling from the perspective of different theoretical frameworks and empirical results. The extent to which these frameworks can be integrated into a competence-based approach for science education is discussed. In addition, the book provides practical guidance by outlining evidence-based approaches to diagnosing and promoting modeling competence. The aim is to convey a strong understanding of models and modeling for professions such as teacher educators, science education researchers, teachers, and scientists. Different methods for the diagnosis and assessment of modeling competence are presented and discussed with regard to their potential and limitations. The book provides evidence-based ideas about how teachers can be supported in teaching with models and modeling implementing a competence-based approach and, thus, how students can develop their modeling competence. Based on the findings, research challenges for the future are identified.
New Algorithms For Macromolecular Simulation
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Author : Benedict Leimkuhler
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-03-22
New Algorithms For Macromolecular Simulation written by Benedict Leimkuhler 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 2006-03-22 with Computers categories.
Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.