Molecular Level Atomistic and Structural Insights on Biological Macromolecules, Inhibition, and Dynamics Studies
Molecular Level Atomistic and Structural Insights on Biological Macromolecules, Inhibition, and Dynamics Studies

Author: Chandrabose Selvaraj

Publisher: Frontiers Media SA

Published: 2024-03-14

Total Pages: 179

ISBN-13: 2832546277

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Everything in a living organism relies on biological macromolecules, which have the role of enzymatic chemical transformations, formation of structures, transportation, catalysis, and regulation of biological processes. They are complex biological structures that require an atomistic understanding. A molecular understanding of biological macromolecules has had a massive impact on the pharmaceutical, biotechnological, and chemical industries. Specifically, new enzymatic structures are being discovered through various experimental and computational methods, by describing an atomistic-level insight into function, mechanism, role in reactions and their inhibition. Those atom-level illustrations are mainly focused through enzyme kinetics, enzyme inhibition, mutational and conformational analysis through quantum mechanical and molecular dynamics methods.

Computational Pharmaceutics
Computational Pharmaceutics

Author: Defang Ouyang

Publisher: John Wiley & Sons

Published: 2015-07-20

Total Pages: 350

ISBN-13: 1118573994

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Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.

Computational Molecular Modelling in Structural Biology
Computational Molecular Modelling in Structural Biology

Author:

Publisher: Academic Press

Published: 2018-08-24

Total Pages: 0

ISBN-13: 9780128139165

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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.

2-Oxoglutarate-Dependent Oxygenases
2-Oxoglutarate-Dependent Oxygenases

Author: Christopher Schofield

Publisher: Royal Society of Chemistry

Published: 2015-04-23

Total Pages: 508

ISBN-13: 1782621954

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Since the discovery of the first examples of 2-oxoglutarate-dependent oxygenase-catalysed reactions in the 1960s, a remarkably broad diversity of alternate reactions and substrates has been revealed, and extensive advances have been achieved in our understanding of the structures and catalytic mechanisms. These enzymes are important agrochemical targets and are being pursued as therapeutic targets for a wide range of diseases including cancer and anemia. This book provides a central source of information that summarizes the key features of the essential group of 2-oxoglutarate-dependent dioxygenases and related enzymes. Given the numerous recent advances and biomedical interest in the field, this book aims to unite the latest research for those already working in the field as well as to provide an introduction for those newly approaching the topic, and for those interested in translating the basic science into medicinal and agricultural benefits. The book begins with four broad chapters that highlight critical aspects, including an overview of possible catalytic reactions, structures and mechanisms. The following seventeen chapters focus on carefully selected topics, each written by leading experts in the area. Readers will find explanations of rapidly evolving research, from the chemistry of isopenicillin N synthase to the oxidation mechanism of 5-methylcytosine in DNA by ten-eleven-translocase oxygenases.

Homology Molecular Modeling
Homology Molecular Modeling

Author: Rafael Trindade Maia

Publisher: BoD – Books on Demand

Published: 2021-03-10

Total Pages: 147

ISBN-13: 1839628057

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Homology modeling is an extremely useful and versatile technique that is gaining more and more space and demand in research in computational and theoretical biology. This book, “Homology Molecular Modeling - Perspectives and Applications”, brings together unpublished chapters on this technique. In this book, 7 chapters are intimately related to the theme of molecular modeling, carefully selected and edited for academic and scientific readers. It is an indispensable read for anyone interested in the areas of bioinformatics and computational biology. Divided into 4 sections, the reader will have a didactic and comprehensive view of the theme, with updated and relevant concepts on the subject. This book was organized from researchers to researchers with the aim of spreading the fascinating area of molecular modeling by homology.

Protein NMR Spectroscopy
Protein NMR Spectroscopy

Author: John Cavanagh

Publisher: Elsevier

Published: 2010-07-21

Total Pages: 915

ISBN-13: 008047103X

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Protein NMR Spectroscopy, Second Edition combines a comprehensive theoretical treatment of NMR spectroscopy with an extensive exposition of the experimental techniques applicable to proteins and other biological macromolecules in solution. Beginning with simple theoretical models and experimental techniques, the book develops the complete repertoire of theoretical principles and experimental techniques necessary for understanding and implementing the most sophisticated NMR experiments. Important new techniques and applications of NMR spectroscopy have emerged since the first edition of this extremely successful book was published in 1996. This updated version includes new sections describing measurement and use of residual dipolar coupling constants for structure determination, TROSY and deuterium labeling for application to large macromolecules, and experimental techniques for characterizing conformational dynamics. In addition, the treatments of instrumentation and signal acquisition, field gradients, multidimensional spectroscopy, and structure calculation are updated and enhanced. The book is written as a graduate-level textbook and will be of interest to biochemists, chemists, biophysicists, and structural biologists who utilize NMR spectroscopy or wish to understand the latest developments in this field. - Provides an understanding of the theoretical principles important for biological NMR spectroscopy - Demonstrates how to implement, optimize and troubleshoot modern multi-dimensional NMR experiments - Allows for the capability of designing effective experimental protocols for investigations of protein structures and dynamics - Includes a comprehensive set of example NMR spectra of ubiquitin provides a reference for validation of experimental methods

Molecular Dynamics and Machine Learning in Drug Discovery
Molecular Dynamics and Machine Learning in Drug Discovery

Author: Sergio Decherchi

Publisher: Frontiers Media SA

Published: 2021-06-08

Total Pages: 119

ISBN-13: 2889668630

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Dr. Sergio Decherchi and Dr. Andrea Cavalli are co-founders of BiKi Technologies s.r.l. - a company that commercializes a Molecular Dynamics-based software suite for drug discovery. All other Topic Editors declare no competing interests with regards to the Research Topic subject.

From Protein Structure to Function with Bioinformatics
From Protein Structure to Function with Bioinformatics

Author: Daniel John Rigden

Publisher: Springer Science & Business Media

Published: 2008-12-11

Total Pages: 330

ISBN-13: 1402090587

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Proteins lie at the heart of almost all biological processes and have an incredibly wide range of activities. Central to the function of all proteins is their ability to adopt, stably or sometimes transiently, structures that allow for interaction with other molecules. An understanding of the structure of a protein can therefore lead us to a much improved picture of its molecular function. This realisation has been a prime motivation of recent Structural Genomics projects, involving large-scale experimental determination of protein structures, often those of proteins about which little is known of function. These initiatives have, in turn, stimulated the massive development of novel methods for prediction of protein function from structure. Since model structures may also take advantage of new function prediction algorithms, the first part of the book deals with the various ways in which protein structures may be predicted or inferred, including specific treatment of membrane and intrinsically disordered proteins. A detailed consideration of current structure-based function prediction methodologies forms the second part of this book, which concludes with two chapters, focusing specifically on case studies, designed to illustrate the real-world application of these methods. With bang up-to-date texts from world experts, and abundant links to publicly available resources, this book will be invaluable to anyone who studies proteins and the endlessly fascinating relationship between their structure and function.