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Author: W. G. Richards Publisher: Elsevier ISBN: 1483163679 Category : Medical Languages : en Pages : 288
Book Description
Quantum Pharmacology, Second Edition discusses molecular pharmacology, molecular quantum mechanics, and the applications of theory to experiment. The book reviews molecular and quantitative pharmacology, as well as acetylcholines, catecholamines, and histamines. The text also discusses the central nervous system in relation to monoamines, acetylcholines, amino acids, and peptides. The book explains wave functions and orbitals, secular equations, matrix elements, and self-consistent molecular orbitals. One way to improve wave functions as a result of a self-consistent field or as an approximate calculation, is to permit different configurations to interact. Linear mixing will lead to improved wave functions. The investigator can compute wave functions and energies of molecules for any set of nuclear coordinates. Quantum chemical calculations treat conformation as similar with geometry; calculations are performed for a series of positions in one part of a molecule relative to another. The investigator can then compare the energies found in each position. The book points out that calculations of conformational internal energy surfaces for flexible pharmacological molecules treating the molecule or ion as isolated in space fit in with observed results of crystallographic experiments. The text is suitable for pharmacologists, and scientists involved in molecular pharmacology, medicinal chemistry, and quantum chemistry.
Author: W. G. Richards Publisher: Elsevier ISBN: 1483163679 Category : Medical Languages : en Pages : 288
Book Description
Quantum Pharmacology, Second Edition discusses molecular pharmacology, molecular quantum mechanics, and the applications of theory to experiment. The book reviews molecular and quantitative pharmacology, as well as acetylcholines, catecholamines, and histamines. The text also discusses the central nervous system in relation to monoamines, acetylcholines, amino acids, and peptides. The book explains wave functions and orbitals, secular equations, matrix elements, and self-consistent molecular orbitals. One way to improve wave functions as a result of a self-consistent field or as an approximate calculation, is to permit different configurations to interact. Linear mixing will lead to improved wave functions. The investigator can compute wave functions and energies of molecules for any set of nuclear coordinates. Quantum chemical calculations treat conformation as similar with geometry; calculations are performed for a series of positions in one part of a molecule relative to another. The investigator can then compare the energies found in each position. The book points out that calculations of conformational internal energy surfaces for flexible pharmacological molecules treating the molecule or ion as isolated in space fit in with observed results of crystallographic experiments. The text is suitable for pharmacologists, and scientists involved in molecular pharmacology, medicinal chemistry, and quantum chemistry.
Author: E. Bergmann Publisher: Springer Science & Business Media ISBN: 9401017581 Category : Science Languages : en Pages : 580
Book Description
The seventh Jerusalem Symposium has tried to penetrate into a field of research towards which the efforts of a large number of the most variegated modern techniques are conversing: molecular and quantum pharmacology. The hope to elucidate the mode of action of drugs, to establish correlations between the electronic and con formational structures of drugs and their mode of action and level of activity, to derive from these data the nature of the cellular receptors and an understanding of the interaction of the drugs with those receptors - is a strong stimulus to enlarge and deepen the research efforts with the ultimate view to rationalize the design of more efficient and more specific drugs. The Symposium represents an attempt to survey the progress made so far in this respect and the methods and efforts employed in order to arrive at even greater achievements. The presentation of this Symposium differs somewhat from that of the preceding ones. Owing to the political events which disturbed the peace in the Middle East and therefore the normal activities of commerce and industry in Israel at least temporarily, the printing and distribution of this volume were entrusted to the Reidel Publishing Company. We wish to thank them for their very efficient col1aboration and for all their efforts to publish this volume with a minimum delay.
Author: E. Bergmann Publisher: Springer ISBN: 9789027705259 Category : Science Languages : en Pages : 591
Book Description
The seventh Jerusalem Symposium has tried to penetrate into a field of research towards which the efforts of a large number of the most variegated modern techniques are conversing: molecular and quantum pharmacology. The hope to elucidate the mode of action of drugs, to establish correlations between the electronic and con formational structures of drugs and their mode of action and level of activity, to derive from these data the nature of the cellular receptors and an understanding of the interaction of the drugs with those receptors - is a strong stimulus to enlarge and deepen the research efforts with the ultimate view to rationalize the design of more efficient and more specific drugs. The Symposium represents an attempt to survey the progress made so far in this respect and the methods and efforts employed in order to arrive at even greater achievements. The presentation of this Symposium differs somewhat from that of the preceding ones. Owing to the political events which disturbed the peace in the Middle East and therefore the normal activities of commerce and industry in Israel at least temporarily, the printing and distribution of this volume were entrusted to the Reidel Publishing Company. We wish to thank them for their very efficient col1aboration and for all their efforts to publish this volume with a minimum delay.
Author: Per-Olov Löwdin Publisher: ISBN: Category : Languages : en Pages : 326
Book Description
The 28th annual Sanibel Symposia, organized by the faculty of the Quantum Theory Project of the University of Florida, were held on March 12-19, 1988, and gathered about 250 participants at the University of Florida Whitney Marine Laboratory at Marineland on the Atlantic Coast of Florida. The eight-day compact schedule contained sessions on theory of biological systems, quantum chemistry, and condensed matter physics. This integrated program had six plenary sessions on various aspects of Quantum Biology. The topics covered included Structure and function of photoreceptors, Molecular design, Simulation of proteins and nucleic acids using quantum mechanics and molecular mechanics, Macroscopic electrostatics and hydration phenomena, Application of molecular mechanics to molecular recognition, Protein folding, Protein relaxation, and many others. This format of integrated sessions of quantum biology with sessions on quantum chemistry and condensed matter physics proved to be quite a success (judging from the many oral and written comments from the participants) and led to a most stimulating discourse after every presentation. The mixed topics of the Poster sessions also resulted in many surprising interdisciplinary learning experiences. (MJM).
Author: Paolo Carloni Publisher: John Wiley & Sons ISBN: 3527605304 Category : Science Languages : en Pages : 294
Book Description
Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances. Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools. For anyone striving to stay ahead in this rapidly evolving field.
Author: R. Carbo-Dorca Publisher: Springer Science & Business Media ISBN: 3642572731 Category : Science Languages : en Pages : 123
Book Description
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.
Author: W. G. Richards
Author: W. G. Richards
Author: William Graham Richards
Author: E. Bergmann
Author: E Bergmann
Author: E. Bergmann
Author: Ernst David Bergmann
Author: Per-Olov Löwdin
Author: Per-Olov Löwdin
Author: Paolo Carloni
Author: R. Carbo-Dorca