Molecular Similarity And Reactivity From Quantum Chemical To Phenomenological Approaches

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Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches

Ramón Carbó
Molecular Similarity and Reactivity From Quantum Chemical to Phenomenological Approaches Book PDF

Author : Ramón Carbó
Publisher : Springer Science & Business Media
Page : 342 pages
File Size : 54,5 Mb
Release : 1995-07-31
Category : Science
ISBN : 0792333098

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Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches by Ramón Carbó Pdf

Similarities in chemical reactivity depend on molecular properties, and are ultimately dependent on the similarities of electronic structures. Fundamentally, quantum chemical similarities are manifested in similarities of molecular behaviour. This book covers both the quantum chemical origins and the methods of phenomenological descriptions of molecular similarity. The emphasis on reactivity is a unique feature. The exposition of computational methods and the prediction of reactivities, as well as the description of actual computer programs constitute important aspects of the book. Specific applications in drug design and techniques for the interpretation of the roles of functional groups in reactivity are of interest in molecular engineering. The selection of topics provides a detailed and balanced introduction to the field of similarity-based assessment of chemical reactivity. For researchers and graduate students in both fundamental chemistry and applied fields, such as biochemistry, pharmacology and drug design.

Molecular Quantum Similarity in QSAR and Drug Design

R. Carbo-Dorca,D. Robert,L. Amat,X. Girones,E. Besalu
Molecular Quantum Similarity in QSAR and Drug Design Book PDF

Author : R. Carbo-Dorca,D. Robert,L. Amat,X. Girones,E. Besalu
Publisher : Springer Science & Business Media
Page : 123 pages
File Size : 43,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642572739

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Molecular Quantum Similarity in QSAR and Drug Design by R. Carbo-Dorca,D. Robert,L. Amat,X. Girones,E. Besalu Pdf

The authors introduce the concept of Molecular Quantum Similarity, developed in their laboratory, in a didactic form. The basis of the concept combines quantum theoretical calculations with molecular structure and properties even for large molecules. They give definitions and procedures to compute similarities molecules and provide graphical tools for visualization of sets of molecules as n-dimensional point charts.

Theoretical and Quantum Chemistry at the Dawn of the 21st Century

Tanmoy Chakraborty,Ramon Carbo-Dorca
Theoretical and Quantum Chemistry at the Dawn of the 21st Century Book PDF

Author : Tanmoy Chakraborty,Ramon Carbo-Dorca
Publisher : CRC Press
Page : 635 pages
File Size : 49,9 Mb
Release : 2018-06-19
Category : Science
ISBN : 9781351170949

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Theoretical and Quantum Chemistry at the Dawn of the 21st Century by Tanmoy Chakraborty,Ramon Carbo-Dorca Pdf

This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.

Advances in Molecular Similarity

R. Carbó-Dorca,P.G. Mezey
Advances in Molecular Similarity Book PDF

Author : R. Carbó-Dorca,P.G. Mezey
Publisher : Elsevier
Page : 296 pages
File Size : 42,6 Mb
Release : 1999-02-18
Category : Science
ISBN : 0080552269

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Advances in Molecular Similarity by R. Carbó-Dorca,P.G. Mezey Pdf

This volume highlights some of the advances in molecular similarity. Molecular similarity research is a dynamic field where the rapid transfer of ideas and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to efficient algorithms and computer programs used in industrially important applications is especially evident. These applications often serve as motivating factors toward new advances in the fundamental and theoretical fields, and the combination of intellectual challenge and practical utility provides mutual advantages to theoreticians and experimentalists. The aim of this volume is to present an overview of the current methodologies of molecular similarity studies, and to point out new challenges, unsolved problems, and areas where important new advances can be expected.

Reviews in Computational Chemistry, Volume 21

Kenny B. Lipkowitz,Raima Larter,Thomas R. Cundari
Reviews in Computational Chemistry Volume 21 Book PDF

Author : Kenny B. Lipkowitz,Raima Larter,Thomas R. Cundari
Publisher : John Wiley & Sons
Page : 475 pages
File Size : 51,5 Mb
Release : 2005-05-06
Category : Science
ISBN : 9780471720881

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Reviews in Computational Chemistry, Volume 21 by Kenny B. Lipkowitz,Raima Larter,Thomas R. Cundari Pdf

REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. TOPICS COVERED IN Volume 21 iNCLUDE AB INITIO QUANTUM SIMULATION IN SOLID STATE CHEMISTRY; MOLECULAR QUANTUM SIMILARITY; ENUMERATING MOLECULES; VARIABLE SELECTION; BIOMOLECULAR APPLICATIONS OF POISSON-BOLTZMANN METHODS; AND DATA SOURCES AND COMPUTATIONAL APPROACHES FOR GENERATING MODELS OF GENE REGULATORY NETWORKS. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." --JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." --JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advances in Quantum Chemistry

Anonim
Advances in Quantum Chemistry Book PDF

Author : Anonim
Publisher : Academic Press
Page : 422 pages
File Size : 55,5 Mb
Release : 1996-12-06
Category : Science
ISBN : 9780080582528

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Advances in Quantum Chemistry by Anonim Pdf

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics,chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

Fundamentals of Molecular Similarity

Ramon Carbó-Dorca,Paul G. Mezey
Fundamentals of Molecular Similarity Book PDF

Author : Ramon Carbó-Dorca,Paul G. Mezey
Publisher : Springer Science & Business Media
Page : 365 pages
File Size : 45,8 Mb
Release : 2013-04-17
Category : Science
ISBN : 9781475732733

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Fundamentals of Molecular Similarity by Ramon Carbó-Dorca,Paul G. Mezey Pdf

In recent years the fundamental concepts and applied methodologies of molecular similarity analysis have experienced a revolutionary development. Motivated by the increased degree of understanding of elementary molecular properties on the levels ranging from fundamental quantum chemistry to the complex interactions of biomolecules, and aided by the spectacular progress in computer technology and access to computer power, the area has opened up to many new ideas and new approaches. This book covers topics in quantum similarity approaches, electron density shape analysis methods, and it provides better theoretical understanding of molecular similarity. Additionally, quantitative shape analysis, especially activity relations (QShAR) and the prediction of the pharmacological or toxicological effects of molecules in the related context of quantum QSAR (QQSAR). This volume written by the experts in the various subfields of molecular similarity, provides a collection of the most recent ideas, advances, and methodologies. It is the hope of the Editors that by representing these topics within a single volume, the readers will find a balanced overview of the status of the field. We also hope that the book will serve as a tool for selecting and assessing the best approach for various new types of problems of molecular similarity that may arise and it will provide a set of easy references for further studies and applications.

Chemical Reactivity Theory

Pratim Kumar Chattaraj
Chemical Reactivity Theory Book PDF

Author : Pratim Kumar Chattaraj
Publisher : CRC Press
Page : 612 pages
File Size : 50,8 Mb
Release : 2009-02-23
Category : Science
ISBN : 9781420065442

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Chemical Reactivity Theory by Pratim Kumar Chattaraj Pdf

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe

Advances in Molecular Similarity

R. Carbo-Dorca,P.G. Mezey
Advances in Molecular Similarity Book PDF

Author : R. Carbo-Dorca,P.G. Mezey
Publisher : Elsevier
Page : 286 pages
File Size : 40,8 Mb
Release : 1996-12-17
Category : Science
ISBN : 0080552714

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Advances in Molecular Similarity by R. Carbo-Dorca,P.G. Mezey Pdf

The aim of this text is to provide reviews and monographs on topics involving molecular similarity, ranging from the fundamental physical properties underlying molecular behaviour to applications in industrially important fields such as pharmaceutical drug design and molecular engineering. The editors hope that this series will encourage new ideas and approaches, help to systematize the rapidly accumulating new chemical information, and make chemistry better understood and better applied.

Progress in Biological Chirality

Gyula Palyi,Claudia Zucchi,Luciano Caglioti
Progress in Biological Chirality Book PDF

Author : Gyula Palyi,Claudia Zucchi,Luciano Caglioti
Publisher : Elsevier
Page : 445 pages
File Size : 51,9 Mb
Release : 2004-12-13
Category : Science
ISBN : 9780080474038

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Progress in Biological Chirality by Gyula Palyi,Claudia Zucchi,Luciano Caglioti Pdf

Following on from Advances in BioChirality, Progress in Biological Chirality provides a unique summary and review of the most recent developments in the field of biochirality. Living organisms use only one enantiomer of chiral molecules in the majority of biologically important processes. The exact origin and mechanisms for this surprising selectivity are not yet known. This book discusses current research aimed at identifying the scientific reasons that may contribute to this phenomenon. Progress in Biological Chirality takes an interdisciplinary approach to this exciting field, covering a wide range of topics, such as, theory, palaeontology and food technology, to name but a few. This book presents findings via a broad spectrum of scientific approaches making it an excellent overview of Biological Chirality, suitable for postgraduate students, practitioners and researchers in the field of chemistry, biochemistry, biology, palaeontology, and food science with an interest in Chirality. This book contains 32 chapters written by Authors, who are leading authorities in the field Presents the most recent research taking place in this highly challenging field Contains both reference material for the specialist and provides an overview for those who are interested in the fundamental problems of biology and chemistry

Fuzzy Logic in Chemistry

Dennis H. Rouvray
Fuzzy Logic in Chemistry Book PDF

Author : Dennis H. Rouvray
Publisher : Academic Press
Page : 387 pages
File Size : 42,5 Mb
Release : 1997-04-18
Category : Science
ISBN : 9780080532257

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Fuzzy Logic in Chemistry by Dennis H. Rouvray Pdf

Fuzzy Logic has gained increasing acceptance as a way to deal with complexity and uncertainty in many areas of science and engineering. This book is the first to address its practical applications to chemical systems. Ten distinguished authors discuss the role of fuzzy logic in the characterization of a variety of chemical concepts, including chirality, quantum systems, molecular engineering and design, and hierarchical classification methods. Fuzzy Logic in Chemistry will appeal to both students and professionals who are seeking to learn more about theory and applications in an area of growing importance to the physical sciences. The first book on the applications of fuzzy logic in chemistry Covers a topic relevant to many disciplines, including molecular design Discusses applications of fuzzy logic to the physical sciences, a rapidly growing area Features chapters from highly distinguished authors in the physical sciences

Electron, Spin and Momentum Densities and Chemical Reactivity

Paul G. Mezey,Beverly E. Robertson
Electron Spin and Momentum Densities and Chemical Reactivity Book PDF

Author : Paul G. Mezey,Beverly E. Robertson
Publisher : Springer Science & Business Media
Page : 334 pages
File Size : 46,7 Mb
Release : 2006-04-11
Category : Science
ISBN : 9780306469435

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Electron, Spin and Momentum Densities and Chemical Reactivity by Paul G. Mezey,Beverly E. Robertson Pdf

The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as proteins. Furthermore, many of the early difficulties with the determination of electron densities in the vicinity of light nuclei have been overcome. These electron densities provide detailed information that gives important insight into the fundamentals of molecular structure and a better understanding of chemical reactions. The results of electron density analysis are used in a variety of applied fields, such as pharmaceutical drug discovery and biotechnology. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods.

Computational Approaches to Biochemical Reactivity

Gábor Náray-Szabó,Arieh Warshel
Computational Approaches to Biochemical Reactivity Book PDF

Author : Gábor Náray-Szabó,Arieh Warshel
Publisher : Springer Science & Business Media
Page : 381 pages
File Size : 53,5 Mb
Release : 2006-04-11
Category : Science
ISBN : 9780306469343

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Computational Approaches to Biochemical Reactivity by Gábor Náray-Szabó,Arieh Warshel Pdf

A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our und- standing of biochemical processes. This can help in practical design of new drugs and in the development of artificial enzymes as well as in fundamental understanding of the factors that control the activity of biological systems. Structural and biochemical st- ies have yielded major insights about the action of biological molecules and the mechanism of enzymatic reactions. However it is not entirely clear how to use this - portant information in a consistent and quantitative analysis of the factors that are - sponsible for rate acceleration in enzyme active sites. The problem is associated with the fact that reaction rates are determined by energetics (i. e. activation energies) and the available experimental methods by themselves cannot provide a correlation - tween structure and energy. Even mutations of specific active site residues, which are extremely useful, cannot tell us about the totality of the interaction between the active site and the substrate. In fact, short of inventing experiments that allow one to measure the forces in enzyme active sites it is hard to see how can one use a direct experimental approach to unambiguously correlate the structure and function of enzymes. In fact, in view of the complexity of biological systems it seems that only computers can handle the task of providing a quantitative structure-function correlation.

Quantum Chemistry

Tamás Veszprémi,Miklós Fehér
Quantum Chemistry Book PDF

Author : Tamás Veszprémi,Miklós Fehér
Publisher : Springer Science & Business Media
Page : 381 pages
File Size : 53,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461541899

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Quantum Chemistry by Tamás Veszprémi,Miklós Fehér Pdf

`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.

Computational Chemistry: Reviews Of Current Trends, Vol. 1

Nicholas Bodor,Matt Challacombe,Pavel Hobza,Ming-ju Huang,Eluvathingal D Jemmis,Uzi Kaldor,Boggavarapu Kiran,Jerzy Leszczynski,Paul G Mezey,Daniel Rinaldi,Jean-louis Rivail,Eric Schwegler,Jiri Sponer,Yasuyuki Ishikawa
Computational Chemistry Reviews Of Current Trends Vol 1 Book PDF

Author : Nicholas Bodor,Matt Challacombe,Pavel Hobza,Ming-ju Huang,Eluvathingal D Jemmis,Uzi Kaldor,Boggavarapu Kiran,Jerzy Leszczynski,Paul G Mezey,Daniel Rinaldi,Jean-louis Rivail,Eric Schwegler,Jiri Sponer,Yasuyuki Ishikawa
Publisher : World Scientific
Page : 284 pages
File Size : 43,5 Mb
Release : 1996-02-16
Category : Science
ISBN : 9789814499286

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Computational Chemistry: Reviews Of Current Trends, Vol. 1 by Nicholas Bodor,Matt Challacombe,Pavel Hobza,Ming-ju Huang,Eluvathingal D Jemmis,Uzi Kaldor,Boggavarapu Kiran,Jerzy Leszczynski,Paul G Mezey,Daniel Rinaldi,Jean-louis Rivail,Eric Schwegler,Jiri Sponer,Yasuyuki Ishikawa Pdf

This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hartree-Fock methods, particularly in techniques suited for very large systems; the current analysis of the solute-solvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and dispersion terms; an introduction to the additive fuzzy electron density fragmentation scheme within various ab initio Hartree-Fock quantum-chemical computational schemes, which has provided the means for generating representative molecular fragment densities characteristic to their local environment within a molecule. This book also features a review of recent ab initio calculations on the structure and interactions of DNA bases, a chapter on computational approaches to the design of safer drugs and their molecular properties, and a systematic conceptual study on a route which allows one to stuff fullerenes.