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Author: Andrzej Kolinski
Publisher: Springer Science & Business Media
ISBN: 144196889X
Category : Science
Languages : en
Pages : 360
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Book Description
The book gives a comprehensive review of the most advanced multiscale methods for protein structure prediction, computational studies of protein dynamics, folding mechanisms and macromolecular interactions. It approaches span a wide range of the levels of coarse-grained representations, various sampling techniques and variety of applications to biomedical and biophysical problems. This book is intended to be used as a reference book for those who are just beginning their adventure with biomacromolecular modeling but also as a valuable source of detailed information for those who are already experts in the field of biomacromolecular modeling and in related areas of computational biology or biophysics.
Author: Andrzej Kolinski
Publisher: Springer Science & Business Media
ISBN: 144196889X
Category : Science
Languages : en
Pages : 360
Get Book Here
Book Description
The book gives a comprehensive review of the most advanced multiscale methods for protein structure prediction, computational studies of protein dynamics, folding mechanisms and macromolecular interactions. It approaches span a wide range of the levels of coarse-grained representations, various sampling techniques and variety of applications to biomedical and biophysical problems. This book is intended to be used as a reference book for those who are just beginning their adventure with biomacromolecular modeling but also as a valuable source of detailed information for those who are already experts in the field of biomacromolecular modeling and in related areas of computational biology or biophysics.
Author: Fabio Trovato
Publisher: Frontiers Media SA
ISBN: 2889740250
Category : Science
Languages : en
Pages : 322
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Book Description
Author: Subhadra Thapa
Publisher:
ISBN:
Category : Molecular dynamics
Languages : en
Pages : 0
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Book Description
Peptide self-assembly plays an important role in biomedical and material discovery, offering a promising insight for development of nanostructures, serving as bio-materials for drug delivery. The tendency of peptide aggregating to certain nanostructures help in forming the basis for tissue engineering scaffolds and enabling the development of innovative diagnostic and therapeutic biologics. The designing of peptide through experiment is expensive and time consuming. The virtual screening of natural tendency of peptide aggregation is cost effective to evaluate numerous designs and prioritize synthesis and characterization efforts. We have characterized the propensity of peptide aggregation utilizing the all-atom (AA), and coarse-grained (CG) simulations. We have studied the widely explored di-phenylalanine (FF) and di-Glycine (GG) as a toy model to benchmark the AA and CG simulation. Furthermore, we have investigated the intrinsic properties such as the system size, terminal modification and salinity and their effects in peptide aggregation. We have used the aggregation propensity (AP) metrics to differentiate between the aggregated and non-aggregated structure. We have also proposed the new AP metrics called APcontact which is also able to differentiate between the aggregated and non-aggregated structure.The second project includes the top-down approach to screen the peptideâs tendency to aggregate to the hydrogel like structure. We started with predicting the AP scores for each amino acid using the optimization method, L-BFGS-B, to refine our initially assigned AP values. The initial AP values was assigned based on the physiochemical properties of the amino acids, such as hydrophobicity, aromaticity, polarity, tendency of forming beta-sheets, alpha-helix etc. This allows us to screen the various peptides of varying length and their tendency to aggregate. We further simulate those top list using CG simulation followed by all-atom simulation and the top list of the peptides from the all-atom simulation were further selected for synthesis. The final stage of this research involves the co-assembly of peptides with optimized AP scores to explore the formation of diverse nanostructures These discoveries establish a foundation for prospective virtual screening of nanostructures assembled by peptides and the computer-aided design of biologics.
Author: Valentina Tozzini
Publisher: Frontiers Media SA
ISBN: 2889661091
Category : Science
Languages : en
Pages : 235
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Book Description
This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.
Author: Wenjie Xia
Publisher: Elsevier
ISBN: 0128230533
Category : Technology & Engineering
Languages : en
Pages : 450
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Book Description
Fundamentals of Multiscale Modeling of Structural Materials provides a robust introduction to the computational tools, underlying theory, practical applications, and governing physical phenomena necessary to simulate and understand a wide-range of structural materials at multiple time and length scales. The book offers practical guidelines for modeling common structural materials with well-established techniques, outlining detailed modeling approaches for calculating and analyzing mechanical, thermal and transport properties of various structural materials such as metals, cement/concrete, polymers, composites, wood, thin films, and more.Computational approaches based on artificial intelligence and machine learning methods as complementary tools to the physics-based multiscale techniques are discussed as are modeling techniques for additively manufactured structural materials. Special attention is paid to how these methods can be used to develop the next generation of sustainable, resilient and environmentally-friendly structural materials, with a specific emphasis on bridging the atomistic and continuum modeling scales for these materials. - Synthesizes the latest cutting-edge computational multiscale modeling techniques for an array of structural materials - Emphasizes the foundations of the field and offers practical guidelines for modeling material systems with well-established techniques - Covers methods for calculating and analyzing mechanical, thermal and transport properties of various structural materials such as metals, cement/concrete, polymers, composites, wood, and more - Highlights underlying theory, emerging areas, future directions and various applications of the modeling methods covered - Discusses the integration of multiscale modeling and artificial intelligence
Author:
Publisher:
ISBN:
Category : Biophysics
Languages : en
Pages : 504
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Book Description
Author: Pedro Derosa
Publisher: CRC Press
ISBN: 1439810400
Category : Science
Languages : en
Pages : 310
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Book Description
While the relevant features and properties of nanosystems necessarily depend on nanoscopic details, their performance resides in the macroscopic world. To rationally develop and accurately predict performance of these systems we must tackle problems where multiple length and time scales are coupled. Rather than forcing a single modeling approach to
Author:
Publisher: Academic Press
ISBN: 0128122528
Category : Science
Languages : en
Pages : 322
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Book Description
Early Stage Protein Misfolding and Amyloid Aggregation, Volume 329, the latest in the International Review of Cell and Molecular Biology series presents comprehensive reviews and current advances in cell and molecular biology, including articles that address the structure and control of gene expression, nucleocytoplasmic interactions, control of cell development and differentiation, and cell transformation and growth. The series has a worldwide readership and maintains a high standard by publishing invited articles on important and timely topics as authored by prominent cell and molecular biologists. - Provides comprehensive reviews and current advances - Presents a wide range of perspectives on specific subjects - Includes valuable reference material for advanced undergraduates, graduate students, and professional scientists
Author: Ülo Langel
Publisher: Springer Nature
ISBN: 3031387317
Category : Science
Languages : en
Pages : 564
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Book Description
In this book, a summary and update of the most important areas of cell-penetrating peptides (CPP) research are presented, while raising relevant questions for further development. The CPP sequences are presented and discussed throughout the book. The methods for testing CPP mechanisms are discussed in detail. Various approaches for the testing of endocytotic pathways of CPP uptake are also described. Different CPP uptake experiments are compared since it is becoming clear that it is often best to apply several methods in a complementary manner in order to most comprehensively evaluate CPP uptake mechanisms due to the complexity of these processes. A brief summary of functionality issues of CPPs, both in vitro and in vivo, is discussed. Therapeutic potential of CPPs and commercial developments are discussed. The present, second edition of this book is the updated and expanded version of the first edition, published in 2019. The development of the field of cell-penetrating peptides in these five years has been obvious and exciting. This second edition of the book has been partly reorganized and comprehensively expanded with the exciting research in 2019-2023. Around 2500 novel scientific articles have become available, most of them are reviewed in the second edition. Additional rapidly growing areas of high impact presented in this second edition are therapeutic developments (Chapter 16) and delivery of oligonucleotides and proteins/peptides (Chapters 5 and 6) including novel reports on genome editing with CPP assistance. Also, several additional examples are available now on clinical trials using CPPs (Chapter 15). The book is written for researchers and students in the field.
Author: Jian-min Yuan
Publisher: World Scientific
ISBN: 9813202394
Category : Science
Languages : en
Pages : 327
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Book Description
This book reviews current research on the important processes involved in neurodegenerative diseases (e.g. Alzheimer's disease) and the peptides and proteins involved in the amyloidogenic processes. It covers the design and developments of anti-amyloid inhibitors, and gives readers a fundamental understanding of the underlying oligomerization and aggregation processes of these diseases from both computational and experimental points of view.
