Computational Chemistry Methods In Structural Biology

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Computational Chemistry Methods in Structural Biology

Author : Christo Christov
Publisher : Academic Press
ISBN 13 : 0123864852
Total Pages : 360 pages
Book Rating : 4.1/5 (238 download)

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Book Synopsis Computational Chemistry Methods in Structural Biology by : Christo Christov

Download or read book Computational Chemistry Methods in Structural Biology written by Christo Christov and published by Academic Press. This book was released on 2011-09-23 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology serial has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. This volume features articles on Computational Chemistry methods in Structural Biology. Essential resource for protein chemists This volume features articles on Computational Chemistry methods in Structural Biology

Computational Chemistry Methodology in Structural Biology and Materials Sciences

Author : Tanmoy Chakraborty
Publisher : CRC Press
ISBN 13 : 1351800361
Total Pages : 346 pages
Book Rating : 4.3/5 (518 download)

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Book Synopsis Computational Chemistry Methodology in Structural Biology and Materials Sciences by : Tanmoy Chakraborty

Download or read book Computational Chemistry Methodology in Structural Biology and Materials Sciences written by Tanmoy Chakraborty and published by CRC Press. This book was released on 2017-10-03 with total page 346 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.

Computational Chemistry Methodology in Structural Biology and Materials Sciences

Author : Tanmoy Chakraborty
Publisher : CRC Press
ISBN 13 : 1771885696
Total Pages : 370 pages
Book Rating : 4.7/5 (718 download)

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Book Synopsis Computational Chemistry Methodology in Structural Biology and Materials Sciences by : Tanmoy Chakraborty

Download or read book Computational Chemistry Methodology in Structural Biology and Materials Sciences written by Tanmoy Chakraborty and published by CRC Press. This book was released on 2017-10-03 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.

Computational Structural Biology

Author : Manuel Claude Peitsch
Publisher : World Scientific
ISBN 13 : 9812778772
Total Pages : 790 pages
Book Rating : 4.8/5 (127 download)

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Book Synopsis Computational Structural Biology by : Manuel Claude Peitsch

Download or read book Computational Structural Biology written by Manuel Claude Peitsch and published by World Scientific. This book was released on 2008 with total page 790 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work covers the impact of computational structural biology on protein structure prediction methods, macromolecular function and protein design, and key methods in drug discovery. It also addresses the computational challenges of experimental approaches in structural biology.

Computational Molecular Modelling in Structural Biology

Author :
Publisher : Academic Press
ISBN 13 : 012813917X
Total Pages : 154 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Computational Molecular Modelling in Structural Biology by :

Download or read book Computational Molecular Modelling in Structural Biology written by and published by Academic Press. This book was released on 2018-08-24 with total page 154 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Molecular modelling in Structural Biology, Volume 113, the latest release in the Advances in Protein Chemistry and Structural Biology, highlights new advances in the field, with this new volume presenting interesting chapters on charting the Bromodomain BRD4: Towards the Identification of Novel Inhibitors with Molecular Similarity and Receptor Mapping, and Computational Methods to Discover Compounds for the Treatment of Chagas Disease. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in the Advances in Protein Chemistry and Structural Biology series - Updated, with the latest information on Computational Molecular Modelling in Structural Biology

Computational Molecular Biology

Author : J. Leszczynski
Publisher : Elsevier
ISBN 13 : 008052964X
Total Pages : 663 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Computational Molecular Biology by : J. Leszczynski

Download or read book Computational Molecular Biology written by J. Leszczynski and published by Elsevier. This book was released on 1999-06-10 with total page 663 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists.The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software. This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods. Among the areas where progress has been profound is in the modeling of DNA structure and function, the understanding at a molecular level of the role of solvents in biological phenomena, the calculation of the properties of molecular associations in aqueous solutions, computationally assisted drug design, the prediction of protein structure, and protein - DNA recognition, to mention just a few examples. This volume comprises a balanced blend of contributions covering such topics. They reveal the details of computational approaches designed for biomoleucles and provide extensive illustrations of current applications of modern techniques.A broad group of readers ranging from beginning graduate students to molecular biology professions should be able to find useful contributions in this selection of reviews.

Algorithms in Structural Molecular Biology

Author : Bruce R. Donald
Publisher : MIT Press
ISBN 13 : 0262548798
Total Pages : 497 pages
Book Rating : 4.2/5 (625 download)

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Book Synopsis Algorithms in Structural Molecular Biology by : Bruce R. Donald

Download or read book Algorithms in Structural Molecular Biology written by Bruce R. Donald and published by MIT Press. This book was released on 2023-08-15 with total page 497 pages. Available in PDF, EPUB and Kindle. Book excerpt: An overview of algorithms important to computational structural biology that addresses such topics as NMR and design and analysis of proteins.Using the tools of information technology to understand the molecular machinery of the cell offers both challenges and opportunities to computational scientists. Over the past decade, novel algorithms have been developed both for analyzing biological data and for synthetic biology problems such as protein engineering. This book explains the algorithmic foundations and computational approaches underlying areas of structural biology including NMR (nuclear magnetic resonance); X-ray crystallography; and the design and analysis of proteins, peptides, and small molecules. Each chapter offers a concise overview of important concepts, focusing on a key topic in the field. Four chapters offer a short course in algorithmic and computational issues related to NMR structural biology, giving the reader a useful toolkit with which to approach the fascinating yet thorny computational problems in this area. A recurrent theme is understanding the interplay between biophysical experiments and computational algorithms. The text emphasizes the mathematical foundations of structural biology while maintaining a balance between algorithms and a nuanced understanding of experimental data. Three emerging areas, particularly fertile ground for research students, are highlighted: NMR methodology, design of proteins and other molecules, and the modeling of protein flexibility. The next generation of computational structural biologists will need training in geometric algorithms, provably good approximation algorithms, scientific computation, and an array of techniques for handling noise and uncertainty in combinatorial geometry and computational biophysics. This book is an essential guide for young scientists on their way to research success in this exciting field.

Modelling Molecular Structure and Reactivity in Biological Systems

Author : Kevin J. Naidoo
Publisher : Royal Society of Chemistry
ISBN 13 : 0854046682
Total Pages : 343 pages
Book Rating : 4.8/5 (54 download)

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Book Synopsis Modelling Molecular Structure and Reactivity in Biological Systems by : Kevin J. Naidoo

Download or read book Modelling Molecular Structure and Reactivity in Biological Systems written by Kevin J. Naidoo and published by Royal Society of Chemistry. This book was released on 2006 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational 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 Biochemistry and Biophysics

Author : Oren M. Becker
Publisher : CRC Press
ISBN 13 : 0824741404
Total Pages : 525 pages
Book Rating : 4.8/5 (247 download)

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Book Synopsis Computational Biochemistry and Biophysics by : Oren M. Becker

Download or read book Computational Biochemistry and Biophysics written by Oren M. Becker and published by CRC Press. This book was released on 2001-02-09 with total page 525 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covering theoretical methods and computational techniques in biomolecular research, this book focuses on approaches for the treatment of macromolecules, including proteins, nucleic acids, and bilayer membranes. It uses concepts in free energy calculations, conformational analysis, reaction rates, and transition pathways to calculate and interpret biomolecular properties gleaned from computer-generated membrane simulations. It also demonstrates comparative protein structure modeling, outlines computer-aided drug design, discusses Bayesian statistics in molecular and structural biology, and examines the RISM-SCF/MCSCF approach to chemical processes in solution.

Optimization in Computational Chemistry and Molecular Biology

Author : Christodoulos A. Floudas
Publisher : Springer Science & Business Media
ISBN 13 : 147573218X
Total Pages : 341 pages
Book Rating : 4.4/5 (757 download)

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Book Synopsis Optimization in Computational Chemistry and Molecular Biology by : Christodoulos A. Floudas

Download or read book Optimization in Computational Chemistry and Molecular Biology written by Christodoulos A. Floudas and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: Optimization in Computational Chemistry and Molecular Biology: Local and Global Approaches covers recent developments in optimization techniques for addressing several computational chemistry and biology problems. A tantalizing problem that cuts across the fields of computational chemistry, biology, medicine, engineering and applied mathematics is how proteins fold. Global and local optimization provide a systematic framework of conformational searches for the prediction of three-dimensional protein structures that represent the global minimum free energy, as well as low-energy biomolecular conformations. Each contribution in the book is essentially expository in nature, but of scholarly treatment. The topics covered include advances in local and global optimization approaches for molecular dynamics and modeling, distance geometry, protein folding, molecular structure refinement, protein and drug design, and molecular and peptide docking. Audience: The book is addressed not only to researchers in mathematical programming, but to all scientists in various disciplines who use optimization methods in solving problems in computational chemistry and biology.

Bioinformatics, Computational Chemistry and Structural Biology

Author : Chandra Sekar Ramanathan
Publisher :
ISBN 13 :
Total Pages : 296 pages
Book Rating : 4.:/5 (375 download)

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Book Synopsis Bioinformatics, Computational Chemistry and Structural Biology by : Chandra Sekar Ramanathan

Download or read book Bioinformatics, Computational Chemistry and Structural Biology written by Chandra Sekar Ramanathan and published by . This book was released on 1996 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Structural Biology in Drug Discovery

Author : Jean-Paul Renaud
Publisher : John Wiley & Sons
ISBN 13 : 1118900502
Total Pages : 1367 pages
Book Rating : 4.1/5 (189 download)

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Book Synopsis Structural Biology in Drug Discovery by : Jean-Paul Renaud

Download or read book Structural Biology in Drug Discovery written by Jean-Paul Renaud and published by John Wiley & Sons. This book was released on 2020-01-09 with total page 1367 pages. Available in PDF, EPUB and Kindle. Book excerpt: With the most comprehensive and up-to-date overview of structure-based drug discovery covering both experimental and computational approaches, Structural Biology in Drug Discovery: Methods, Techniques, and Practices describes principles, methods, applications, and emerging paradigms of structural biology as a tool for more efficient drug development. Coverage includes successful examples, academic and industry insights, novel concepts, and advances in a rapidly evolving field. The combined chapters, by authors writing from the frontlines of structural biology and drug discovery, give readers a valuable reference and resource that: Presents the benefits, limitations, and potentiality of major techniques in the field such as X-ray crystallography, NMR, neutron crystallography, cryo-EM, mass spectrometry and other biophysical techniques, and computational structural biology Includes detailed chapters on druggability, allostery, complementary use of thermodynamic and kinetic information, and powerful approaches such as structural chemogenomics and fragment-based drug design Emphasizes the need for the in-depth biophysical characterization of protein targets as well as of therapeutic proteins, and for a thorough quality assessment of experimental structures Illustrates advances in the field of established therapeutic targets like kinases, serine proteinases, GPCRs, and epigenetic proteins, and of more challenging ones like protein-protein interactions and intrinsically disordered proteins

Advances in Protein Molecular and Structural Biology Methods

Author : Timir Tripathi
Publisher : Academic Press
ISBN 13 : 0323902650
Total Pages : 716 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Advances in Protein Molecular and Structural Biology Methods by : Timir Tripathi

Download or read book Advances in Protein Molecular and Structural Biology Methods written by Timir Tripathi and published by Academic Press. This book was released on 2022-01-14 with total page 716 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Protein Molecular and Structural Biology Methods offers a complete overview of the latest tools and methods applicable to the study of proteins at the molecular and structural level. The book begins with sections exploring tools to optimize recombinant protein expression and biophysical techniques such as fluorescence spectroscopy, NMR, mass spectrometry, cryo-electron microscopy, and X-ray crystallography. It then moves towards computational approaches, considering structural bioinformatics, molecular dynamics simulations, and deep machine learning technologies. The book also covers methods applied to intrinsically disordered proteins (IDPs)followed by chapters on protein interaction networks, protein function, and protein design and engineering. It provides researchers with an extensive toolkit of methods and techniques to draw from when conducting their own experimental work, taking them from foundational concepts to practical application. - Presents a thorough overview of the latest and emerging methods and technologies for protein study - Explores biophysical techniques, including nuclear magnetic resonance, X-ray crystallography, and cryo-electron microscopy - Includes computational and machine learning methods - Features a section dedicated to tools and techniques specific to studying intrinsically disordered proteins

Computational Chemistry Methods

Author : Ponnadurai Ramasami
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110629925
Total Pages : 227 pages
Book Rating : 4.1/5 (16 download)

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Book Synopsis Computational Chemistry Methods by : Ponnadurai Ramasami

Download or read book Computational Chemistry Methods written by Ponnadurai Ramasami and published by Walter de Gruyter GmbH & Co KG. This book was released on 2020-08-10 with total page 227 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.

Handbook of Computational Molecular Biology

Author : Srinivas Aluru
Publisher : CRC Press
ISBN 13 : 1420036270
Total Pages : 1108 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Computational Molecular Biology by : Srinivas Aluru

Download or read book Handbook of Computational Molecular Biology written by Srinivas Aluru and published by CRC Press. This book was released on 2005-12-21 with total page 1108 pages. Available in PDF, EPUB and Kindle. Book excerpt: The enormous complexity of biological systems at the molecular level must be answered with powerful computational methods. Computational biology is a young field, but has seen rapid growth and advancement over the past few decades. Surveying the progress made in this multidisciplinary field, the Handbook of Computational Molecular Biology of

Computational Chemistry in Structural Biology and Drug Design

Author : Niu Huang
Publisher :
ISBN 13 :
Total Pages : 358 pages
Book Rating : 4.:/5 (537 download)

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Book Synopsis Computational Chemistry in Structural Biology and Drug Design by : Niu Huang

Download or read book Computational Chemistry in Structural Biology and Drug Design written by Niu Huang and published by . This book was released on 2003 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Entropy and Free Energy in Structural Biology

Author : Hagai Meirovitch
Publisher : CRC Press
ISBN 13 : 1000072304
Total Pages : 374 pages
Book Rating : 4.0/5 ( download)

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Book Synopsis Entropy and Free Energy in Structural Biology by : Hagai Meirovitch

Download or read book Entropy and Free Energy in Structural Biology written by Hagai Meirovitch and published by CRC Press. This book was released on 2020-08-14 with total page 374 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation has become the main engine of development in statistical mechanics. In structural biology, computer simulation constitutes the main theoretical tool for structure determination of proteins and for calculation of the free energy of binding, which are important in drug design. Entropy and Free Energy in Structural Biology leads the reader to the simulation technology in a systematic way. The book, which is structured as a course, consists of four parts: Part I is a short course on probability theory emphasizing (1) the distinction between the notions of experimental probability, probability space, and the experimental probability on a computer, and (2) elaborating on the mathematical structure of product spaces. These concepts are essential for solving probability problems and devising simulation methods, in particular for calculating the entropy. Part II starts with a short review of classical thermodynamics from which a non-traditional derivation of statistical mechanics is devised. Theoretical aspects of statistical mechanics are reviewed extensively. Part III covers several topics in non-equilibrium thermodynamics and statistical mechanics close to equilibrium, such as Onsager relations, the two Fick's laws, and the Langevin and master equations. The Monte Carlo and molecular dynamics procedures are discussed as well. Part IV presents advanced simulation methods for polymers and protein systems, including techniques for conformational search and for calculating the potential of mean force and the chemical potential. Thermodynamic integration, methods for calculating the absolute entropy, and methodologies for calculating the absolute free energy of binding are evaluated. Enhanced by a number of solved problems and examples, this volume will be a valuable resource to advanced undergraduate and graduate students in chemistry, chemical engineering, biochemistry biophysics, pharmacology, and computational biology.