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Author: Ayşe Özge Kürkçüoğlu
Publisher:
ISBN:
Category : Anisotropy
Languages : en
Pages : 124
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Book Description
Mixed coarse-graining approach to elastic network model of proteins has been introduced to enable the modeling of a protein's native conformation with regions of low and high resolution. This method is applied to two large proteins, Influenza virus hemagglutinin and b-galactocidase, with 1509 and 4044 residues, respectively. In the mixed-resolution model, each node of the elastic network represents the center of mass of a single residue (high-resolution) or a group of residues (low-resolution), and close-neighbouring nodes are connected by springs. As a result, the dynamics of the interesting parts within a large protein are analyzed at high resolution, while the rest of the structure is represented at lower resolution, thus keeping the total number of nodes in the system at a reasonable level for computational efficiency. Two parameters of the model, the cutoff radius and the force constant are calculated for hierarchical levels of uniform coarse-graining and further used in the mixed coarse-graining simulations. The calculated mean-square fluctuations are in good agreement with the fluctuations obtained from experimental temperature factors for the high resolution parts. The first mode shapes and modes of motion are obtained with high correlations for different levels of mixed coarse-grained proteins. It is also shown that similar frequency distributions are obtained at the lower end of the spectrum for different proteins and at different levels of coarse-graining. The results indicate that the vibrational dynamics of specific components in a large multi-subunit protein are described at best by retaining all the components in the structure at least at a lower resolution.
Author: Ayşe Özge Kürkçüoğlu
Publisher:
ISBN:
Category : Anisotropy
Languages : en
Pages : 124
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Book Description
Mixed coarse-graining approach to elastic network model of proteins has been introduced to enable the modeling of a protein's native conformation with regions of low and high resolution. This method is applied to two large proteins, Influenza virus hemagglutinin and b-galactocidase, with 1509 and 4044 residues, respectively. In the mixed-resolution model, each node of the elastic network represents the center of mass of a single residue (high-resolution) or a group of residues (low-resolution), and close-neighbouring nodes are connected by springs. As a result, the dynamics of the interesting parts within a large protein are analyzed at high resolution, while the rest of the structure is represented at lower resolution, thus keeping the total number of nodes in the system at a reasonable level for computational efficiency. Two parameters of the model, the cutoff radius and the force constant are calculated for hierarchical levels of uniform coarse-graining and further used in the mixed coarse-graining simulations. The calculated mean-square fluctuations are in good agreement with the fluctuations obtained from experimental temperature factors for the high resolution parts. The first mode shapes and modes of motion are obtained with high correlations for different levels of mixed coarse-grained proteins. It is also shown that similar frequency distributions are obtained at the lower end of the spectrum for different proteins and at different levels of coarse-graining. The results indicate that the vibrational dynamics of specific components in a large multi-subunit protein are described at best by retaining all the components in the structure at least at a lower resolution.
Author: Gregory A. Voth
Publisher: CRC Press
ISBN: 1420059564
Category : Science
Languages : en
Pages : 492
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Book Description
Exploring recent developments in the field, Coarse-Graining of Condensed Phase and Biomolecular Systems examines systematic ways of constructing coarse-grained representations for complex systems. It explains how this approach can be used in the simulation and modeling of condensed phase and biomolecular systems. Assembling some of the most influential, world-renowned researchers in the field, this book covers the latest developments in the coarse-grained molecular dynamics simulation and modeling of condensed phase and biomolecular systems. Each chapter focuses on specific examples of evolving coarse-graining methodologies and presents results for a variety of complex systems. The contributors discuss the minimalist, inversion, and multiscale approaches to coarse-graining, along with the emerging challenges of coarse-graining. They also connect atomic-level information with new coarse-grained representations of complex systems, such as lipid bilayers, proteins, peptides, and DNA.
Author: Silke Andrea Wieninger
Publisher:
ISBN:
Category :
Languages : en
Pages : 206
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Book Description
Author:
Publisher: Marco Giulini
ISBN:
Category : Science
Languages : en
Pages : 174
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Book Description
Author: Kilho Eom
Publisher: CRC Press
ISBN: 1439835047
Category : Science
Languages : en
Pages : 564
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Book Description
Until the late 20th century, computational studies of biomolecules and nanomaterials had considered the two subjects separately. A thorough presentation of state-of-the-art simulations for studying the nanoscale behavior of materials, Simulations in Nanobiotechnology discusses computational simulations of biomolecules and nanomaterials together. The book gives readers insight into not only the fundamentals of simulation-based characterizations in nanobiotechnology, but also in how to approach new and interesting problems in nanobiotechnology using basic theoretical and computational frameworks. Presenting the simulation-based nanoscale characterizations in biological science, Part 1: Describes recent efforts in MD simulation-based characterization and CG modeling of DNA and protein transport dynamics in the nanopore and nanochannel Presents recent advances made in continuum mechanics-based modeling of membrane proteins Summarizes theoretical frameworks along with atomistic simulations in single-molecule mechanics Provides the computational simulation-based mechanical characterization of protein materials Discussing advances in modeling techniques and their applications, Part 2: Describes advances in nature-inspired material design; atomistic simulation-based characterization of nanoparticles’ optical properties; and nanoparticle-based applications in therapeutics Overviews of the recent advances made in experiment and simulation-based characterizations of nanoscale adhesive properties Suggests theoretical frameworks with experimental efforts in the development of nanoresonators for future nanoscale device designs Delineates advances in theoretical and computational methods for understanding the mechanical behavior of a graphene monolayer The development of experimental apparatuses has paved the way to observing physics at the nanoscale and opened a new avenue in the fundamental understanding of the physics of various objects such as biological materials and nanomaterials. With expert contributors from around the world, this book addresses topics such as the molecular dynamics of protein translocation, coarse-grained modeling of CNT-DNA interactions, multi-scale modeling of nanowire resonator sensors, and the molecular dynamics simulation of protein mechanics. It demonstrates the broad application of models and simulations that require the use of principles from multiple academic disciplines.
Author: Slavica Jonic
Publisher: Frontiers Media SA
ISBN: 2889456994
Category :
Languages : en
Pages : 128
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Book Description
Models of biomolecular structure and dynamics are often obtained by combining simulation or prediction approaches (e.g., comparative modeling, Molecular Dynamics (MD) simulations, Normal Mode Analysis (NMA), etc.) with experimental approaches (e.g., Nuclear Magnetic Resonance (NMR), X-ray crystallography, Small-Angle X-ray Scattering (SAXS), Electron Microscopy (EM), etc.). Such hybrid modeling extends the capabilities of experimental techniques, by enriching structural information and facilitating dynamics studies of biomolecules. This eBook contains articles on methodological developments, applications, and challenges of hybrid biomolecular modeling that have been collected in the framework of the Frontiers Research Topic entitled “Hybrid Biomolecular Modeling”.
Author: Stefano Boccaletti
Publisher: World Scientific
ISBN: 9812838805
Category : Mathematics
Languages : en
Pages : 465
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Book Description
Networked systems are all around us. The accumulated evidence of systems as complex as a cell cannot be fully understood by studying only their isolated constituents, giving rise to a new area of interest in research OCo the study of complex networks . In a broad sense, biological networks have been one of the most studied networks, and the field has benefited from many important contributions. By understanding and modeling the structure of a biological network, a better perception of its dynamical and functional behavior is to be expected. This unique book compiles the most relevant results and novel insights provided by network theory in the biological sciences, ranging from the structure and dynamics of the brain to cellular and protein networks and to population-level biology. Sample Chapter(s). Chapter 1: Introduction (61 KB). Contents: Networks at the Cellular Level: The Structural Network Properties of Biological Systems (M Brilli & P Li); Dynamics of Multicellular Synthetic Gene Networks (E Ullner et al.); Boolean Networks in Inference and Dynamic Modeling of Biological Systems at the Molecular and Physiological Level (J Thakar & R Albert); Complexity of Boolean Dynamics in Simple Models of Signaling Networks and in Real Genetic Networks (A D az-Guilera & R ulvarez-Buylla); Geometry and Topology of Folding Landscapes (L Bongini & L Casetti); Elastic Network Models for Biomolecular Dynamics: Theory and Application to Membrane Proteins and Viruses (T R Lezon et al.); Metabolic Networks (M C Palumbo et al.); Brain Networks: The Human Brain Network (O Sporns); Brain Network Analysis from High-Resolution EEG Signals (F De Vico Fallani & F Babiloni); An Optimization Approach to the Structure of the Neuronal layout of C elegans (A Arenas et al.); Cultured Neuronal Networks Express Complex Patterns of Activity and Morphological Memory (N Raichman et al.); Synchrony and Precise Timing in Complex Neural Networks (R-M Memmesheimer & M Timme); Networks at the Individual and Population Levels: Ideas for Moving Beyond Structure to Dynamics of Ecological Networks (D B Stouffer et al.); Evolutionary Models for Simple Biosystems (F Bagnoli); Evolution of Cooperation in Adaptive Social Networks (S Van Segbroeck et al.); From Animal Collectives and Complex Networks to Decentralized Motion Control Strategies (A Buscarino et al.); Interplay of Network State and Topology in Epidemic Dynamics (T Gross). Readership: Advanced undergraduates, graduate students and researchers interested in the study of complex networks in a wide range of biological processes and systems."
Author:
Publisher: Academic Press
ISBN: 0080957188
Category : Science
Languages : en
Pages : 3533
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Book Description
Biophysics is a rapidly-evolving interdisciplinary science that applies theories and methods of the physical sciences to questions of biology. Biophysics encompasses many disciplines, including physics, chemistry, mathematics, biology, biochemistry, medicine, pharmacology, physiology, and neuroscience, and it is essential that scientists working in these varied fields are able to understand each other's research. Comprehensive Biophysics, Nine Volume Set will help bridge that communication gap. Written by a team of researchers at the forefront of their respective fields, under the guidance of Chief Editor Edward Egelman, Comprehensive Biophysics, Nine Volume Set provides definitive introductions to a broad array of topics, uniting different areas of biophysics research - from the physical techniques for studying macromolecular structure to protein folding, muscle and molecular motors, cell biophysics, bioenergetics and more. The result is this comprehensive scientific resource - a valuable tool both for helping researchers come to grips quickly with material from related biophysics fields outside their areas of expertise, and for reinforcing their existing knowledge. Biophysical research today encompasses many areas of biology. These studies do not necessarily share a unique identifying factor. This work unites the different areas of research and allows users, regardless of their background, to navigate through the most essential concepts with ease, saving them time and vastly improving their understanding The field of biophysics counts several journals that are directly and indirectly concerned with the field. There is no reference work that encompasses the entire field and unites the different areas of research through deep foundational reviews. Comprehensive Biophysics fills this vacuum, being a definitive work on biophysics. It will help users apply context to the diverse journal literature offering, and aid them in identifying areas for further research Chief Editor Edward Egelman (E-I-C, Biophysical Journal) has assembled an impressive, world-class team of Volume Editors and Contributing Authors. Each chapter has been painstakingly reviewed and checked for consistent high quality. The result is an authoritative overview which ties the literature together and provides the user with a reliable background information and citation resource
Author: Qiang Cui
Publisher: CRC Press
ISBN: 142003507X
Category : Mathematics
Languages : en
Pages : 448
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Book Description
Rapid developments in experimental techniques continue to push back the limits in the resolution, size, and complexity of the chemical and biological systems that can be investigated. This challenges the theoretical community to develop innovative methods for better interpreting experimental results. Normal Mode Analysis (NMA) is one such technique
Author: Sidney A. Simon
Publisher: Academic Press
ISBN: 0080925855
Category : Science
Languages : en
Pages : 606
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Book Description
This volume contains a comprehensive overview of peptide-lipid interactions by leading researchers. The first part covers theoretical concepts, experimental considerations, and thermodynamics. The second part presents new results obtained through site-directed EPR, electron microscopy, NMR, isothermal calorimetry, and fluorescence quenching. The final part covers problems of biological interest, including signal transduction, membrane transport, fusion, and adhesion. Key Features * world-renowned experts * state-of-the-art experimental methods * monolayers, bilayers, biological membranes * theoretical aspects and computer simulations * rafts * synaptic transmission * membrane fusion * signal transduction
