Computational Chemistry Methods In Structural Biology

Author : Christo Christov
Publisher : Academic Press
Page : 360 pages
File Size : 40,9 Mb
Release : 2011-09-23
Category : Science
ISBN : 9780123864857

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Computational Chemistry Methods in Structural Biology by Christo Christov Pdf

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

Author : Tanmoy Chakraborty,Prabhat Ranjan,Anand Pandey
Publisher : CRC Press
Page : 370 pages
File Size : 40,5 Mb
Release : 2017-10-03
Category : Science
ISBN : 9781771885690

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Computational Chemistry Methodology in Structural Biology and Materials Sciences by Tanmoy Chakraborty,Prabhat Ranjan,Anand Pandey Pdf

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.

Author : Manuel Claude Peitsch
Publisher : World Scientific
Page : 790 pages
File Size : 42,9 Mb
Release : 2008
Category : Science
ISBN : 9789812778772

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Computational Structural Biology by Manuel Claude Peitsch Pdf

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.

Author : Anonim
Publisher : Unknown
Page : 128 pages
File Size : 41,7 Mb
Release : 2024-06-28
Category : Electronic
ISBN : 9789814472418

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Computational Structural Biology by Anonim Pdf

Author : Anonim
Publisher : Academic Press
Page : 360 pages
File Size : 52,7 Mb
Release : 2011-09-13
Category : Science
ISBN : 9780123864864

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Computational Chemistry Methods in Structural Biology by Anonim Pdf

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

Author : J. Leszczynski
Publisher : Elsevier
Page : 663 pages
File Size : 48,7 Mb
Release : 1999-06-10
Category : Science
ISBN : 9780080529646

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Computational Molecular Biology by J. Leszczynski Pdf

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.

Author : Christodoulos A. Floudas,Panos M. Pardalos
Publisher : Springer Science & Business Media
Page : 341 pages
File Size : 55,9 Mb
Release : 2013-06-29
Category : Computers
ISBN : 9781475732184

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Optimization in Computational Chemistry and Molecular Biology by Christodoulos A. Floudas,Panos M. Pardalos Pdf

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.

Author : Anonim
Publisher : Academic Press
Page : 152 pages
File Size : 43,5 Mb
Release : 2018-08-24
Category : Science
ISBN : 9780128139172

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Computational Molecular Modelling in Structural Biology by Anonim Pdf

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

Author : Kevin J. Naidoo
Publisher : Royal Society of Chemistry
Page : 343 pages
File Size : 54,9 Mb
Release : 2006
Category : Science
ISBN : 9780854046683

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Modelling Molecular Structure and Reactivity in Biological Systems by Kevin J. Naidoo Pdf

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.

Author : Oren M. Becker,Alexander D. MacKerell Jr.,Benoit Roux,Masakatsu Watanabe
Publisher : CRC Press
Page : 525 pages
File Size : 41,9 Mb
Release : 2001-02-09
Category : Science
ISBN : 9780824741402

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Computational Biochemistry and Biophysics by Oren M. Becker,Alexander D. MacKerell Jr.,Benoit Roux,Masakatsu Watanabe Pdf

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.

Author : Anonim
Publisher : Academic Press
Page : 212 pages
File Size : 51,6 Mb
Release : 2016-08-24
Category : Science
ISBN : 9780128052419

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Insights into Enzyme Mechanisms and Functions from Experimental and Computational Methods by Anonim Pdf

Insights into Enzyme Mechanisms and Functions from Experimental and Computational Methods is the latest volume in the popular Advances in Protein Chemistry and Structural Biology series, an essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins, with each thematically organized volume guest edited by leading experts in a broad range of protein-related topics. Provides cutting-edge developments in protein chemistry and structural biology Written by authorities in their respective fields Targeted to a wide audience of researchers, specialists, and students

Author : Jean-Paul Renaud
Publisher : John Wiley & Sons
Page : 1367 pages
File Size : 42,9 Mb
Release : 2020-01-09
Category : Medical
ISBN : 9781118900505

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Structural Biology in Drug Discovery by Jean-Paul Renaud Pdf

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

Author : Timir Tripathi,Vikash Kumar Dubey
Publisher : Academic Press
Page : 716 pages
File Size : 42,9 Mb
Release : 2022-01-14
Category : Science
ISBN : 9780323902656

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Advances in Protein Molecular and Structural Biology Methods by Timir Tripathi,Vikash Kumar Dubey Pdf

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

Author : Hagai Meirovitch
Publisher : CRC Press
Page : 374 pages
File Size : 43,9 Mb
Release : 2020-08-14
Category : Computers
ISBN : 9781000072303

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Entropy and Free Energy in Structural Biology by Hagai Meirovitch Pdf

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.

Author : Anonim
Publisher : Academic Press
Page : 484 pages
File Size : 48,9 Mb
Release : 2014-03-11
Category : Science
ISBN : 9780128003732

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Advances in Protein Chemistry and Structural Biology by Anonim Pdf

This eclectic volume features two major topics: applications of mass spectrometry in bioscience; and computational methods for analysis of protein structure and interactions with other macromolecules. Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology series has been the essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins. Each thematically organized volume is guest edited by leading experts in a broad range of protein-related topics. Describes advances in application of powerful techniques in a wide bioscience area Chapters are written by authorities in their field Targeted to a wide audience of researchers, specialists, and students The information provided in the volume is well supported by a number of high quality illustrations, figures, and tables