Modeling Of Molecular Properties
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Principles And Practices Of Molecular Properties
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Author : Patrick Norman
language : en
Publisher: John Wiley & Sons
Release Date : 2018-03-19
Principles And Practices Of Molecular Properties written by Patrick Norman 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 2018-03-19 with Technology & Engineering categories.
A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician’s microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems. This important resource in physical chemistry offers: A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei An introduction to approximate state response theory that serves as an everyday tool for computational chemists A unified presentation of prominent molecular properties Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.
Modeling Of Molecular Properties
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Author : Peter Comba
language : en
Publisher: John Wiley & Sons
Release Date : 2011-10-05
Modeling Of Molecular Properties written by Peter Comba 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 2011-10-05 with Science categories.
Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.
Molecular Modeling Techniques In Material Sciences
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Author : Jörg-Rüdiger Hill
language : en
Publisher: CRC Press
Release Date : 2005-03-30
Molecular Modeling Techniques In Material Sciences written by Jörg-Rüdiger Hill and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-03-30 with Science categories.
Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms. Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.
Drug Like Properties Concepts Structure Design And Methods
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Author : Li Di
language : en
Publisher: Elsevier
Release Date : 2010-07-26
Drug Like Properties Concepts Structure Design And Methods written by Li Di and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-07-26 with Science categories.
Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. - Serves as an essential working handbook aimed at scientists and students in medicinal chemistry - Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies - Discusses improvements in pharmacokinetics from a practical chemist's standpoint
Molecular Modeling In Drug Design
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Author : Rebecca Wade
language : en
Publisher: MDPI
Release Date : 2019-03-26
Molecular Modeling In Drug Design written by Rebecca Wade and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-03-26 with Science categories.
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.
Foundations Of Molecular Modeling And Simulation
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Author : Edward J. Maginn
language : en
Publisher: Springer Nature
Release Date : 2021-03-25
Foundations Of Molecular Modeling And Simulation written by Edward J. Maginn and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-25 with Science categories.
This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.
An Introduction To Molecular Modelling From Theory To Application
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Author : Dimitrios Vlachakis
language : en
Publisher: Lulu.com
Release Date : 2007-11-01
An Introduction To Molecular Modelling From Theory To Application written by Dimitrios Vlachakis and has been published by Lulu.com this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-11-01 with Science categories.
A brief introduction to the basic knowledge underlying modern molecular modelling
Computational Chemistry And Molecular Modeling
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Author : K. I. Ramachandran
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-06-13
Computational Chemistry And Molecular Modeling written by K. I. Ramachandran 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 2008-06-13 with Science categories.
The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Understanding Molecular Simulation
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Author : Daan Frenkel
language : en
Publisher: Elsevier
Release Date : 2001-10-19
Understanding Molecular Simulation written by Daan Frenkel and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-10-19 with Science categories.
Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: - Transition path sampling and diffusive barrier crossing to simulaterare events - Dissipative particle dynamic as a course-grained simulation technique - Novel schemes to compute the long-ranged forces - Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations - Multiple-time step algorithms as an alternative for constraints - Defects in solids - The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules - Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
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.