Computational Methods for Molecular Structure Determination
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Computational Methods for Molecular Structure Determination
Author:
Publisher:
Published: 1979
Total Pages: 397
ISBN-13:
DOWNLOAD EBOOKComputational Methods for Molecular Structure Determination
Author: University of California, Lawrence Berkeley Laboratory. National Resource for Computation in Chemistry
Publisher:
Published: 1979
Total Pages:
ISBN-13:
DOWNLOAD EBOOKComputational Methods for Molecular Structure Determination
Author:
Publisher:
Published: 1979
Total Pages:
ISBN-13:
DOWNLOAD EBOOKGoal of this workshop was to provide an introduction to the use of state-of-the-art computer codes for the semi-empirical and ab initio computation of the electronic structure and geometry of small and large molecules. The workshop consisted of 15 lectures on the theoretical foundations of the codes, followed by laboratory sessions which utilized these codes.
Computational Methods for Molecular Structure Determination
Author:
Publisher:
Published: 1979
Total Pages: 0
ISBN-13:
DOWNLOAD EBOOKAccurate Structure Determination of Free Molecules
Author: Jean Demaison
Publisher: Springer Nature
Published: 2020-12-02
Total Pages: 291
ISBN-13: 3030604926
DOWNLOAD EBOOKThis book presents a detailed look at experimental and computational techniques for accurate structure determination of free molecules. The most fundamental property of a molecule is its structure – it is a prerequisite for determining and understanding most other important properties of molecules. The determination of accurate structures is hampered by a myriad of factors, subjecting the collected data to non-negligible systematic errors. This book explains the origin of these errors and how to mitigate and even avoid them altogether. It features a detailed comparison of the different experimental and computation methods, explaining their interplay and the advantages of their combined use. Armed with this information, the reader will be able to choose the appropriate methods to determine – to a great degree of accuracy – the relevant molecular structure.
Modelling Molecular Structure and Reactivity in Biological Systems
Author: Kevin Naidoo
Publisher: Royal Society of Chemistry
Published: 2007-10-31
Total Pages: 305
ISBN-13: 1847555373
DOWNLOAD EBOOKComputational and theoretical tools for understanding biological processes at the molecular level is an exciting and innovative area of science. Using these methods to study the structure, dynamics and reactivity of biomacromolecules in solution, computational chemistry is becoming an essential tool, complementing the more traditional methods for structure and reactivity determination. Modelling Molecular Structure and Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design. Initial sections focus on the link between computational and spectroscopic methods in the investigation of electronic structure. The use of Free Energy calculations for the elucidation of reaction mechanisms in enzymatic systems is also discussed. Subsequent sections focus on drug design and the use of database methods to determine ADME (absorption, distribution, metabolism, excretion) properties. This book provides a complete reference on state of the art computational chemistry practised on biological systems. It is ideal for researchers in the field of computational chemistry interested in its application to biological systems.
Computational Methods in Molecular Biology
Author: S.L. Salzberg
Publisher: Elsevier
Published: 1998-06-19
Total Pages: 399
ISBN-13: 0080860931
DOWNLOAD EBOOKComputational biology is a rapidly expanding field, and the number and variety of computational methods used for DNA and protein sequence analysis is growing every day. These algorithms are extremely valuable to biotechnology companies and to researchers and teachers in universities. This book explains the latest computer technology for analyzing DNA, RNA, and protein sequences. Clear and easy to follow, designed specifically for the non-computer scientist, it will help biologists make better choices on which algorithm to use. New techniques and demonstrations are elucidated, as are state-of-the-art problems, and more advanced material on the latest algorithms. The primary audience for this volume are molecular biologists working either in biotechnology companies or academic research environments, individual researchers and the institutions they work for, and students. Any biologist who relies on computers should want this book. A secondary audience will be computer scientists developing techniques with applications in biology. An excellent reference for leading techniques, it will also help introduce computer scientists to the biology problems. This is an outstanding work which will be ideal for the increasing number of scientists moving into computational biology.
Computational Methods for the Structure Determination of Highly Dynamic Molecular Machines by Cryo-EM
Author: Felix Lambrecht
Publisher:
Published: 2019
Total Pages: 0
ISBN-13:
DOWNLOAD EBOOKIn the last couple of years, electron cryomicroscopy (cryo-EM) has gained of rising importance in the field of structural biology and biophysics. Not only that the routinely achievable resolution of the method has dramatically increased to routinely near-atomic resolution. First and foremost the opportunity to resolve structures which where far beyond the size limit for classical methods such as X-ray crystallography and NMR increased the popularity. These features make cryo-EM also more and more interesting for the pharmaceutical industry. However, certain challenges are being unresolved u...
Methods in Computational Molecular Physics
Author: Geerd H.F. Diercksen
Publisher: Springer Science & Business Media
Published: 2012-12-06
Total Pages: 367
ISBN-13: 9400972008
DOWNLOAD EBOOKThis NATO Advanced Study Institute was concerned with modern ab initio methods for the determination of the electronic structure of molecules. Recent years have seen considerable progress in computer technology and computer science and these developments have had a very significant influence on computational molecular physics. Progress in computer technology has led to increasingly larger and faster systems as well as powerful minicomputers. Simultaneous research in computer science has explored new methods for the optimal use of these resources. To a large extent develop ments in computer technology, computer science and computational molecular physics have been mutually dependent. The availability of new computational resources, particularly minicomputers and, more recently, vector processors, has stimulat'ed a great deal of research in molecular physics. Well established techniques have been reformulated to make more efficient use of the new computer technology and algorithms which were previously computationally intractable have now been successfully implemented. This research has given a new and exciting insight into molecular structure and molecular processes by enabling smaller systems to be studied in greater detail and larger systems to be studied for the first time.
