Download or read book QCPE Bulletin written by and published by . This book was released on 1999 with total page 28 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book QCPE Guide and Index to Volume of the QCPE Catalog of Available Programs written by Quantum Chemistry Program Exchange and published by . This book was released on 1987 with total page 66 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computer Aided Drug Development written by Dr. Anamika Saxena, Mrs. Disha Dutta, Ms. Baljeet Kaur, Mr. Vikas Bhatt, Mrs. Ramsha Aslam and published by Shashwat Publication. This book was released on 2024-06-10 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt: To introduce the book "Computer Aided Drug Development" brings me immense delight. The content of this book has been carefully crafted, adhering to the Pharmacy Council of India's mandated curriculum for Master of Pharmacy students. Research on the topic has attempted to use as simple a terminology as feasible in order to facilitate student understanding. Throughout the book, there are a lot of flowcharts and illustrations to aid students in understanding difficult ideas. It is the author's honest wish that students and academics alike may gain something from reading this book. This book Computer Aided Drug Development describes Computers in Pharmaceutical Research and Development, Quality-by-Design In Pharmaceutical Development, Computational Modeling Of Drug Disposition: Introduction, Modeling Techniques, Computer-aided formulation development, Computer-aided biopharmaceutical characterization, Computer Simulations in Pharmacokinetics and Pharmacodynamics, Artificial Intelligence (AI), Robotics and Computational fluid dynamics.
Download or read book Structures and Conformations of Non Rigid Molecules written by J. Laane and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt: From the beginnings of modern chemistry, molecular structure has been a lively area of research and speculation. For more than half a century spectroscopy and other methods have been available to characterize the structures and shapes of molecules, particularly those that are rigid. However, most molecules are at least to some degree non-rigid and this non-rigidity plays an important role in such diverse areas as biological activity, energy transfer, and chemical reactivity. In addition, the large-amplitude vibrations present in non-rigid molecules give rise to unusual low-energy vibrational level patterns which have a dramatic effect on the thermodynamic properties of these systems. Only in recent years has a coherent picture of the energetics and dynamics of the conformational changes inherent in non-rigid (and semi-rigid) molecules begun to emerge. Advances have been made in a number of different experimental areas: vibrational (infrared and Raman) spectroscopy, rotational (microwave) spectroscopy, electron diffraction, and, most recently, laser techniques probing both the ground and excited electronic states. Theoretically, the proliferation of powerful computers coupled with scientific insight has allowed both empirical and ab initio methods to increase our understanding of the forces responsible for the structures and energies of non-rigid systems. The development of theory (group theoretical methods and potential energy surfaces) to understand the unique characteristics of the spectra of these floppy molecules has also been necessary to reach our present level of understanding. The thirty chapters in this volume contributed by the key speakers at the Workshop are divided over the various areas. Both vibrational and rotational spectroscopy have been effective at determining the potential energy surfaces for non-rigid molecules, often in a complementary manner. Recent laser fluorescence work has extended these types of studies to electronic excited states. Electronic diffraction methods provide radial distribution functions from which both molecular structures and compositions of conformational mixtures can be found. Ab initio calculations have progressed substantially over the past few years, and, when carried out at a sufficiently high level, can accurately reproduce (or predict ahead of time) experimental findings. Much of the controversy of the ARW related to the question of when an ab initio is reliable. Since the computer programs are readily available, many poor calculations have been carried out. However, excellent results can be obtained from computations when properly done. A similar situation exists for experimental analyses. The complexities of non-rigid molecules are many, but major strides have been taken to understand their structures and conformational processes.
Download or read book Computer Aided Pharmaceutics and Drug Delivery written by Vikas Anand Saharan and published by Springer Nature. This book was released on 2022-05-30 with total page 767 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book examines the role of computer-assisted techniques for discovering, designing, optimizing and manufacturing new, effective, and safe pharmaceutical formulations and drug delivery systems. The book discusses computational approaches, statistical modeling and molecular modeling for the development and safe delivery of drugs in humans. The application of concepts of QbD (Quality by Design), DoE (Design of Experiments), artificial intelligence and in silico pharmacokinetic assessment/simulation have been made a lot easier with the help of commercial software and expert systems. This title provides in-depth knowledge of such useful software with illustrations from the latest researches. The book also fills in the gap between pharmaceutics and molecular modeling at micro, meso and maro scale by covering topics such as advancements in computer-aided Drug Design (CADD), drug-polymer interactions in drug delivery systems, molecular modeling of nanoparticles and pharmaceutics/bioinformatics. This book provides abundant applications of computers in formulation designing and characterization are provided as examples, case studies and illustrations. Short reviews of software, databases and expert systems have also been added to culminate the interest of readers for novel applications in formulation development and drug delivery. Computer-aided pharmaceutics and drug delivery is an authoritative reference source for all the latest scholarly update on emerging developments in computed assisted techniques for drug designing and development. The book is ideally designed for pharmacists, medical practitioners, students and researchers.
Download or read book Reviews in Computational Chemistry Volume 15 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE.FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-Journal of the American Chemical Society
Download or read book High Performance Computing written by R.J. Allan and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past decade high performance computing has demonstrated the ability to model and predict accurately a wide range of physical properties and phenomena. Many of these have had an important impact in contributing to wealth creation and improving the quality of life through the development of new products and processes with greater efficacy, efficiency or reduced harmful side effects, and in contributing to our ability to understand and describe the world around us. Following a survey ofthe U.K.'s urgent need for a supercomputingfacility for aca demic research (see next chapter), a 256-processor T3D system from Cray Research Inc. went into operation at the University of Edinburgh in the summer of 1994. The High Performance Computing Initiative, HPCI, was established in November 1994 to support and ensure the efficient and effective exploitation of the T3D (and future gen erations of HPC systems) by a number of consortia working in the "frontier" areas of computational research. The Cray T3D, now comprising 512 processors and total of 32 CB memory, represented a very significant increase in computing power, allowing simulations to move forward on a number offronts. The three-fold aims of the HPCI may be summarised as follows; (1) to seek and maintain a world class position incomputational scienceand engineering, (2) to support and promote exploitation of HPC in industry, commerce and business, and (3) to support education and training in HPC and its application.
Download or read book Structure and Dynamics of Electronic Excited States written by Jaan Laane and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: New developments in laser technology and theoretical modeling has allowed physicists to control chemical reactions using lasers and to attain an understanding of the underlying photochemical reaction mechanism. The book gives an up-to-date presentation of this research area, covering time-resolved spectroscopy and the dynamical behavior of electronically excited states.
Download or read book QSAR in Environmental Toxicology II written by K.L. Kaiser and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 466 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past few years, research in the field of quantitative structure-activity relationships (QSAR) in chemistry, biology, pharmacology, toxicology, and environmental sciences has seen strong growth. New journals and books have appeared in each of these fields, however, the combination of QSAR and environmental sciences is still in its infancy. After the success of the Workshop on Quantitative Structure-Activity Relationships (QSAR) in Environmental Toxicology, held at McMaster University, Aug ust 16-18, 1983, with the proceedings publ ished in 1984 [QSA R in Environmental Toxicology, Kaiser, K. L. E. (Ed. ), D. Reidel Pub!. Co. , Dordrecht, 406 p. , ISBN 90-277 -1776-1], it was time to hold another workshop in 1986. Indeed, the response by the scientific community was excellent with over 50 participants from Canada, Germany, Great Britain, Hungary, India, Japan, The Netherlands, United States, and Yugoslavia. Moreover, both breadth and depth of papers given were significantly improved and the workshop discussions were intense and frank. Regrettably, the number of participants, number of papers given and submitted for these proceedings made it impossible to include the workshop discussions of these papers. However, several manuscripts were revised on the basis of these discussions and, therefore, do reflect this very interactive workshop. This volume presents the majority of papers given at the 2nd International Workshop on QSAR in Environmental Toxicology, held at McMaster University, June 9-13, 1986. Many of these papers contain primary, new scientific data, equations and results which will not appear elsewhere.
Download or read book Toxic Microcystis written by Mariyo F. Watanabe and published by CRC Press. This book was released on 2024-11-01 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses toxic Microcystis and the toxins from various viewpoints such as classification, cultivation, occurrences in lakes, and relations to zooplankton. The text presents new information on the chemistry, analytical chemistry, toxicology, molecular modeling, and liver tumor promotion of the toxins. Microcystis species are described in relation to morphological features, allozyme genotype, and toxin content. Seasonal changes of Microcystis population are described with special references to toxic species and composition of the toxins. Chemical characteristics of microcystins are reviewed and the process for identification of microcystins is described.
Download or read book Molecular Modeling of Inorganic Compounds written by Peter Comba and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: In many branches of chemistry, Molecular Modeling is a well-established and powerful tool for the investigation of complex structures. The second completely revised and enlarged edition of this highly recognized book shows how this method can be successfully applied to inorganic and coordination compounds. The first part of the book gives a general introduction to Molecular Modeling, which will be of use for chemists in all areas. The second part discusses numerous carefully selected examples, chosen to illustrate the wide range of applicability of molecular modeling to metal complexes and the approaches being taken to dealing with some of the difficulties involved. While the general outline is similar to that of the first edition, many of the examples chosen for discussion reflect the changes of the past five years. In the third part, the reader learns how to apply Molecular Modeling to a new system and how to interpret the results. The accompanying software features 20 tutorial lessons based on examples from the literature and the book itself. The authors take special care to highlight possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to everyone working in or entering the field.
Download or read book Perspectives on Structure and Mechanism in Organic Chemistry written by Felix A. Carroll and published by John Wiley & Sons. This book was released on 2011-09-20 with total page 1272 pages. Available in PDF, EPUB and Kindle. Book excerpt: Helps to develop new perspectives and a deeper understanding of organic chemistry Instructors and students alike have praised Perspectives on Structure and Mechanism in Organic Chemistry because it motivates readers to think about organic chemistry in new and exciting ways. Based on the author's first hand classroom experience, the text uses complementary conceptual models to give new perspectives on the structures and reactions of organic compounds. The first five chapters of the text discuss the structure and bonding of stable molecules and reactive intermediates. These are followed by a chapter exploring the methods that organic chemists use to study reaction mechanisms. The remaining chapters examine different types of acid-base, substitution, addition, elimination, pericyclic, and photochemical reactions. This Second Edition has been thoroughly updated and revised to reflect the latest findings in physical organic chemistry. Moreover, this edition features: New references to the latest primary and review literature More study questions to help readers better understand and apply new concepts in organic chemistry Coverage of new topics, including density functional theory, quantum theory of atoms in molecules, Marcus theory, molecular simulations, effect of solvent on organic reactions, asymmetric induction in nucleophilic additions to carbonyl compounds, and dynamic effects on reaction pathways The nearly 400 problems in the text do more than allow students to test their understanding of the concepts presented in each chapter. They also encourage readers to actively review and evaluate the chemical literature and to develop and defend their own ideas. With its emphasis on complementary models and independent problem-solving, this text is ideal for upper-level undergraduate and graduate courses in organic chemistry.
Download or read book Macrocyclic Chemistry written by K. Gloe and published by Springer Science & Business Media. This book was released on 2005-12-05 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt: Macrocyclic Chemistry: Current Trends and Future Perspectives illustrates essential concepts in this expanding research field covering both basic and applied studies. Written by well-known experts from around the world, the topics of the chapters range from new macrocyclic architectures with different functions and self-assembly processes through to the modeling and dynamics of such systems. The content also reflects on application possibilities in analytical chemistry, separation processes, material preparation and medicine. Thus this book serves as a creative source of research strategies and methodic tools. Providing an excellent overview of the field, this book will be a valuable resource for researchers in industry and academic institutions as well as for teachers of science and graduate students. This book is devoted to the long-standing tradition of the International Symposia on Macrocyclic Chemistry (ISMC) and published to coincide with the 30th meeting, Dresden, Germany.
Download or read book Lectures On Thermodynamics And Statistical Mechanics Proceedings Of The Xxiii Winter Meeting On Statistical Physics written by M Costas and published by World Scientific. This book was released on 1994-12-09 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume deals with topics of contemporary interest covering both experimental results and theoretical considerations. Different aspects of the physics and chemistry of the vitreous state are discussed in a series of three lectures by internationally respected researchers on the statistical physics of glasses.A wide range of topics in statistical physics such as critical behaviour, computer simulations of colloid aggregation, kinetic theory of tunneling diffusion, normal mode analysis of liquids and neutron scattering in C60 are also covered. This book provides a useful survey and will be of interest to researchers.
Download or read book Metathesis Polymerization of Olefins and Polymerization of Alkynes written by Yavuz Imamogammalu and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 443 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first NATO Advanced Study Institute on Olefin Metathesis and Polymerization Catalysts was held on September 10-22, 1989 in Akcay, Turkey. Based on the fundamental research of RRSchrock, RGrubbs and K.B.Wagener in the field of ring opening metathesis polymerization (ROMP), acyclic diene metathesis (ADMET) and alkyne polymerization, these areas gained growing interest within the last years. Therefore the second NATO-ASI held on metathesis reactions was on Ring Opening Metathesis Po lymerization of Olefins and Polymerization of Alkynes on September 3-16, 1995 in Akcay, Turkey. The course joined inorganic, organic and polymer chemists to exchange their knowledge in this field. This volume contains the main and short lectures held in Akcay. To include ADMET reactions better into the title of this volume we changed it into: Metathesis Polymerization of Olefins and Alkyne Polymerization. This volume is addressed to research scientists, but also to those who start to work in the area of olefin metathesis and alkyne polymerization. The topics of the course were: mechanism of ROMP reactions/ new catalysts for ROMP/ new products by ROMP/ new catalysts for ADMET/ new products by ADMETI degradation of polymer by metathesis reactions/ alkyne polymerization and metathesis/ industrial application of metathesis reactions. The Advanced Study Institute was generously sponsored by the Scientific Affairs Division of NATO and the editor gratefully acknowledges this sponsorship. We also thank the Members of the Local Organizing Committee for their engagement on a successful NATO-AS!.
Download or read book Adaption of Simulated Annealing to Chemical Optimization Problems written by J.H. Kalivas and published by Elsevier. This book was released on 1995-08-01 with total page 489 pages. Available in PDF, EPUB and Kindle. Book excerpt: Optimization problems occurring regularly in chemistry, vary from selecting the best wavelength design for optimal spectroscopic concentration predictions to geometry optimization of atomic clusters and protein folding. Numerous optimization tactics have been explored to solve these problems. While most optimizers maintain the ability to locate global optima for simple problems, few are robust against local optima convergence with regard to difficult or large scale optimization problems. Simulated annealing (SA) has shown a great tolerance to local optima convergence and is often called a global optimizer. The optimizaton algorithm has found wide use in numerous areas such as engineering, computer science, communication, image recognition, operation research, physics, and biology. Recently, SA and variations thereof have shown considerable success in solving numerous chemical optimization problems. The main thrust of this book is to demonstrate the use of SA in a wide range of chemical problems.The potentiality of SA, GSA and other modifications of SA to serve specific needs in a variety of chemical disciplines are covered. A detailed discussion on SA and GSA is given in Chapter 1, presenting the theoretical framework from which a computer program can be written by the reader. The remainder of the book describes applications of SA type algorithms to a diverse set of chemical problems. The final chapter contains an algorithm for GSA written in the MatLab programming environment. This program can be easily adapted to any optimization problem and with only slight modifications, can be altered to perform SA. A general flowchart is also given.
Download or read book Methods in Reaction Dynamics written by W. Jakubetz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: Methods in Reaction Dynamics is a collection of lectures given at the 1999 Mariapfarr Workshop in Theoretical Chemistry. Arranged as a series of detailed reviews, it provides an overview of quantum mechanical techniques used to describe and simulate the dynamics and kinetics of elementary chemical reactions. The volume provides in-depth discussions of selected topics in Theoretical Chemistry, such as quantum methods in theoretical and computational reaction dynamics and kinetics; time-dependent, time-independent and mixed quantum-classical techniques. Some of the topics have not been reviewed before in detail.
