Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly

Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly
Author:
Publisher: Academic Press
Total Pages: 552
Release: 2020-03-04
Genre: Science
ISBN: 0128211350

Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly, Volume 170 in the Progress in Molecular Biology and Translational Science series, provides the most topical, informative and exciting monographs available on a wide variety of research topics. The series includes in-depth knowledge on the molecular biological aspects of organismal physiology, with this release including chapters on Pairwise-Additive and Polarizable Atomistic Force Fields for Molecular Dynamics Simulations of Proteins, Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers, Enhanced sampling and free energy methods, and much more.

Dancing Protein Clouds: Intrinsically Disordered Proteins in the Norm and Pathology, Part C

Dancing Protein Clouds: Intrinsically Disordered Proteins in the Norm and Pathology, Part C
Author:
Publisher: Academic Press
Total Pages: 438
Release: 2021-10-14
Genre: Science
ISBN: 0323853005

Dancing Protein Clouds: Intrinsically Disordered Proteins in the Norm and Pathology, Part C, Volume 183 represents a set of selected studies on a variety of research topics related to intrinsically disordered proteins. Topics in this volume include discussions on the evolution of disorder, consideration of the peculiarities of phase separation of the prion protein, a general discussion of the relationships between intrinsic disorder and protein functions, coverage of the structural and functional characterization of several important intrinsically disordered proteins, such as transcription factors, outer membrane porins, trans-membrane and membrane associated proteins with ID regions, discussion of molecular simulations of IDPs, and much more. Provides recent studies on the intrinsically disordered proteins and their functions, along with the involvement of intrinsically disordered proteins in the pathogenesis of various diseases Contains numerous illustrative materials (color figures, diagrams and tables) to help readers delve into the information provided Includes contributions from recognized experts in the field

The Protein Folding Problem and Tertiary Structure Prediction

The Protein Folding Problem and Tertiary Structure Prediction
Author: Kenneth M.Jr. Merz
Publisher: Springer Science & Business Media
Total Pages: 585
Release: 2012-12-06
Genre: Science
ISBN: 1468468316

A solution to the protein folding problem has eluded researchers for more than 30 years. The stakes are high. Such a solution will make 40,000 more tertiary structures available for immediate study by translating the DNA sequence information in the sequence databases into three-dimensional protein structures. This translation will be indispensable for the analy sis of results from the Human Genome Project, de novo protein design, and many other areas of biotechnological research. Finally, an in-depth study of the rules of protein folding should provide vital clues to the protein fold ing process. The search for these rules is therefore an important objective for theoretical molecular biology. Both experimental and theoretical ap proaches have been used in the search for a solution, with many promising results but no general solution. In recent years, there has been an exponen tial increase in the power of computers. This has triggered an incredible outburst of theoretical approaches to solving the protein folding problem ranging from molecular dynamics-based studies of proteins in solution to the actual prediction of protein structures from first principles. This volume attempts to present a concise overview of these advances. Adrian Roitberg and Ron Elber describe the locally enhanced sam pling/simulated annealing conformational search algorithm (Chapter 1), which is potentially useful for the rapid conformational search of larger molecular systems.

Coarse-Grained Modeling of Biomolecules

Coarse-Grained Modeling of Biomolecules
Author: Garegin A. Papoian
Publisher: CRC Press
Total Pages: 430
Release: 2017-10-30
Genre: Science
ISBN: 1466576170

"The chapters in this book survey the progress in simulating biomolecular dynamics.... The images conjured up by this work are not yet universally loved, but are beginning to bring new insights into the study of biological structure and function. The future will decide whether this scientific movement can bring forth its Picasso or Modigliani." –from the Foreword by Peter G. Wolynes, Bullard-Welch Foundation Professor of Science, Rice University This book highlights the state-of-art in coarse-grained modeling of biomolecules, covering both fundamentals as well as various cutting edge applications. Coarse-graining of biomolecules is an area of rapid advances, with numerous new force fields having appeared recently and significant progress made in developing a systematic theory of coarse-graining. The contents start with first fundamental principles based on physics, then survey specific state-of-art coarse-grained force fields of proteins and nucleic acids, and provide examples of exciting biological problems that are at large scale, and hence, only amenable to coarse-grained modeling. Introduces coarse-grained models of proteins and nucleic acids. Showcases applications such as genome packaging in nuclei and understanding ribosome dynamics Gives the physical foundations of coarse-graining Demonstrates use of models for large-scale assemblies in modern studies Garegin A. Papoian is the first Monroe Martin Associate Professor with appointments in the Department of Chemistry and Biochemistry and the Institute for Physical Science and Technology at the University of Maryland.

Frontiers in Protein Structure, Function, and Dynamics

Frontiers in Protein Structure, Function, and Dynamics
Author: Dev Bukhsh Singh
Publisher: Springer Nature
Total Pages: 458
Release: 2020-07-02
Genre: Science
ISBN: 9811555303

This book discusses a broad range of basic and advanced topics in the field of protein structure, function, folding, flexibility, and dynamics. Starting with a basic introduction to protein purification, estimation, storage, and its effect on the protein structure, function, and dynamics, it also discusses various experimental and computational structure determination approaches; the importance of molecular interactions and water in protein stability, folding and dynamics; kinetic and thermodynamic parameters associated with protein-ligand binding; single molecule techniques and their applications in studying protein folding and aggregation; protein quality control; the role of amino acid sequence in protein aggregation; muscarinic acetylcholine receptors, antimuscarinic drugs, and their clinical significances. Further, the book explains the current understanding on the therapeutic importance of the enzyme dopamine beta hydroxylase; structural dynamics and motions in molecular motors; role of cathepsins in controlling degradation of extracellular matrix during disease states; and the important structure-function relationship of iron-binding proteins, ferritins. Overall, the book is an important guide and a comprehensive resource for understanding protein structure, function, dynamics, and interaction.

Computational Biophysics of Membrane Proteins

Computational Biophysics of Membrane Proteins
Author: Carmen Domene
Publisher: Royal Society of Chemistry
Total Pages: 275
Release: 2016-11-30
Genre: Science
ISBN: 1782626697

Exploring current themes in modern computational and membrane protein biophysics, this book presents a comprehensive account of the fundamental principles underlying different methods and techniques used to describe the intriguing mechanisms by which membrane proteins function. The book discusses the experimental approaches employed to study these proteins, with chapters reviewing recent crucial structural advances that have allowed computational biophysicists to discern how these molecular machines work. The book then explores what computational methods are available to researchers and what these have taught us about three key families of membrane proteins: ion channels, transporters and receptors. The book is ideal for researchers in computational chemistry and computational biophysics.