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Author: Dr. Anamika Saxena, Mrs. Disha Dutta, Ms. Baljeet Kaur, Mr. Vikas Bhatt, Mrs. Ramsha Aslam
Publisher: Shashwat Publication
ISBN: 9360872199
Category : Medical
Languages : en
Pages : 184
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Book Description
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.
Author: Dr. Anamika Saxena, Mrs. Disha Dutta, Ms. Baljeet Kaur, Mr. Vikas Bhatt, Mrs. Ramsha Aslam
Publisher: Shashwat Publication
ISBN: 9360872199
Category : Medical
Languages : en
Pages : 184
Get Book Here
Book Description
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.
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470126191
Category : Science
Languages : en
Pages : 364
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Book Description
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
Author: Vikas Anand Saharan
Publisher: Springer Nature
ISBN: 9811651809
Category : Medical
Languages : en
Pages : 767
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Book Description
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.
Author: J. Laane
Publisher: Springer Science & Business Media
ISBN: 9401120749
Category : Science
Languages : en
Pages : 640
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Book Description
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.
Author: Nihon Kagakkai
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 1204
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Book Description
Author:
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 142
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Book Description
Author: R.J. Allan
Publisher: Springer Science & Business Media
ISBN: 146154873X
Category : Science
Languages : en
Pages : 567
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Book Description
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.
Author: Sven E. Jorgensen
Publisher: CRC Press
ISBN: 1351442880
Category : Technology & Engineering
Languages : en
Pages : 688
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Book Description
With descriptions of hundreds of the most important environmental and ecological models, this handbook is a unique and practical reference source. The Handbook of Environmental and Ecological Modeling is ideal for those working in environmental modeling, including regulators and managers who wish to understand the models used to make assessments. Overviews of more than 360 models are easily accessed in this handbook, allowing readers to quickly locate information they need about models available in a given ecosystem. The material in the Handbook of Environmental and Ecological Modeling is logically arranged according to ecosystem. Each of the sixteen chapters of the handbook covers a particular ecosystem, and includes not only the descriptions of the models, but also an overview of the state-of-the-art in modeling for that particular ecosystem. A summary of the spectrum of available models is also provided in each chapter. The extensive table of contents and the easy-to-use index put materials immediately at your fingertips.
Author: Yavuz Imamogammalu
Publisher: Springer Science & Business Media
ISBN: 9401151881
Category : Science
Languages : en
Pages : 443
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Book Description
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!.
Author: J.H. Kalivas
Publisher: Elsevier
ISBN: 0080544746
Category : Technology & Engineering
Languages : en
Pages : 489
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Book Description
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.
