Molecular Dynamics Simulation of an Engineered T4 Lysozyme Protein with Potential Nano-biotechnological Applications PDF Download
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Author: Hadeer Abdel Karim ELsayed ELHabashy
Publisher:
ISBN:
Category : Molecular biology
Languages : en
Pages : 164
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Book Description
Abstract: The idea of developing a Bio-molecular mechanical device has attracted the attention of many research groups due to its promising Nano and Bio- technological applications such as flow-control valves, switches and bio-sensors. T4 Lysozyme protein is an enzyme, which has been extensively studied. This protein provides a wealth of information regarding the structure/function relationship of proteins at atomic resolution. An engineered variant of T4 Lysozyme has been reported to trigger a large scale translocation of an engineered helix (∼ 2nm), upon the addition of an external ligand. The design was based on the duplication of a surface helix, followed by manipulating the stability of an adjacent loop, which caused the duplicated helix to switch between two conformations. The purpose of this study is to investigate the dynamics of the engineered motion for potential Nano and Biotechnological applications. Many wild type and mutant static crystal structures of T4 Lysozyme have been shown to display a range of about 50 degrees in hinge bending motion between the N- and C-terminal domains of the protein, indicating intrinsic flexibility. The present molecular dynamics simulations detect similar motion in the engineered protein, within 100 nanosecond time scale. A preliminary mathematical model (solvent free) describing the hinge bending motion and the impact force is constructed. However, in the nanosecond time scale, the engineered triggered motion (the helical trans location) was partially detected only when bond constraints were significantly relaxed.
Author: Hadeer Abdel Karim ELsayed ELHabashy
Publisher:
ISBN:
Category : Molecular biology
Languages : en
Pages : 164
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Book Description
Abstract: The idea of developing a Bio-molecular mechanical device has attracted the attention of many research groups due to its promising Nano and Bio- technological applications such as flow-control valves, switches and bio-sensors. T4 Lysozyme protein is an enzyme, which has been extensively studied. This protein provides a wealth of information regarding the structure/function relationship of proteins at atomic resolution. An engineered variant of T4 Lysozyme has been reported to trigger a large scale translocation of an engineered helix (∼ 2nm), upon the addition of an external ligand. The design was based on the duplication of a surface helix, followed by manipulating the stability of an adjacent loop, which caused the duplicated helix to switch between two conformations. The purpose of this study is to investigate the dynamics of the engineered motion for potential Nano and Biotechnological applications. Many wild type and mutant static crystal structures of T4 Lysozyme have been shown to display a range of about 50 degrees in hinge bending motion between the N- and C-terminal domains of the protein, indicating intrinsic flexibility. The present molecular dynamics simulations detect similar motion in the engineered protein, within 100 nanosecond time scale. A preliminary mathematical model (solvent free) describing the hinge bending motion and the impact force is constructed. However, in the nanosecond time scale, the engineered triggered motion (the helical trans location) was partially detected only when bond constraints were significantly relaxed.
Author: David L. Veenstra
Publisher:
ISBN:
Category : Molecular structure
Languages : en
Pages : 334
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Book Description
Author: Eskil Söderlind
Publisher:
ISBN: 9789157645395
Category : Enzymes
Languages : en
Pages : 54
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Book Description
Author: Defang Ouyang
Publisher: John Wiley & Sons
ISBN: 1118573994
Category : Science
Languages : en
Pages : 350
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Book Description
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.
Author: Paul R. Carey
Publisher: Elsevier
ISBN: 0080539971
Category : Science
Languages : en
Pages : 379
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Book Description
The design and production of novel peptides and proteins occupy pivotal positions in science and technology and will continue to do so in the 21st century. Protein Engineering and Design outlines the rapid advances in computer-based modeling, protein engineering, and methods needed for protein and peptide preparation and characterization. This indispensable reference lays the groundwork for understanding this multidisciplinary activity while providing an introduction for researchers and students to the field of protein design. - Introduces and defines the techniques involved in protein engineering and design - Provides a concise overview of key technologies involved and demonstrates their contributions to the specialized design and production of novel proteins and peptides
Author: Young Je Yoo
Publisher: Springer
ISBN: 9402410260
Category : Technology & Engineering
Languages : en
Pages : 208
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Book Description
This book provides a comprehensive introduction to all aspects of enzyme engineering, from fundamental principles through to the state-of-the-art in research and industrial applications. It begins with a brief history, describing the milestones of advancement in enzyme science and technology, before going on to cover the fundamentals of enzyme chemistry, the biosynthesis of enzymes and their production. Enzyme stability and the reaction kinetics during enzymatic reactions are presented to show how enzymes function during catalysis and the factors that affect their activity. Methods to improve enzyme performance are also presented, such as cofactor regeneration and enzyme immobilization. The book emphasizes and elaborates on the performance and characteristics of enzymes at the molecular level. Finally, the book presents recent advances in enzyme engineering and some key industrial application of enzymes addressing the present needs of society. This book presents essential information not only for undergraduate and graduate students, but also for researchers in academia and industry, providing a valuable reference for the development of commercial applications of enzyme technology.
Author: Christophe Chipot
Publisher: Springer Science & Business Media
ISBN: 3540384472
Category : Language Arts & Disciplines
Languages : en
Pages : 528
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Book Description
Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.
Author: Tamar Schlick
Publisher: Springer Science & Business Media
ISBN: 0387224645
Category : Science
Languages : en
Pages : 669
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Book Description
Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text
Author: Peter Grunwald
Publisher: World Scientific Publishing Company
ISBN: 1783269103
Category : Science
Languages : en
Pages : 1314
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Book Description
In this Completely Revised and Extended Edition with a significantly enhanced content, all Chapters have been updated considering relevant literature and recent developments until 2016 together with application oriented examples with a focus on Industrial Biocatalysis. Newly treated topics comprise among others systems metabolic engineering approaches, metagenome screening, new tools for pathway engineering, and de-novo computational design as actual research areas in biocatalysis. Information about different aspects of RNA technologies, and completely new Chapters on 'Fluorescent Proteins' and 'Biocatalysis and Nanotechnology' are also included.
Author: The Nuclear Magnetic Resonance Society of Japan
Publisher: Springer
ISBN: 9811059667
Category : Science
Languages : en
Pages : 634
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Book Description
This book describes the advanced developments in methodology and applications of NMR spectroscopy to life science and materials science. Experts who are leaders in the development of new methods and applications of life and material sciences have contributed an exciting range of topics that cover recent advances in structural determination of biological and material molecules, dynamic aspects of biological and material molecules, and development of novel NMR techniques, including resolution and sensitivity enhancement. First, this book particularly emphasizes the experimental details for new researchers to use NMR spectroscopy and pick up the potentials of NMR spectroscopy. Second, the book is designed for those who are involved in either developing the technique or expanding the NMR application fields by applying them to specific samples. Third, the Nuclear Magnetic Resonance Society of Japan has organized this book not only for NMR members of Japan but also for readers worldwide who are interested in using NMR spectroscopy extensively.
