Computational Approaches For Protein Dynamics And Function
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Computational Approaches for Protein Dynamics and Function
Proteins are fascinating structures that operate at the nanoscale in a complex environment and are involved in an astonishingly wide variety of functions, from ion transport to enzymatic catalysis, metabolism, neurotransmission, and many more functions. Understanding these peculiar functionalities at the single-protein level requires advanced experimental and computational techniques. In the era of high-performance computing, computational methods are particularly well suited to investigating the structure and dynamics of proteins and unravelling how they enable biological functions. Molecular Dynamics (MD), Normal Mode Analysis (NMA), and Elastic Network Models (ENMs) are just a few examples of the computational methodologies that we can use to elucidate protein conformational dynamics, allostery, the impact of mutations, and many other fascinating subjects. This Special Issue comprises eight peer-reviewed papers demonstrating how various computational approaches can be employed to address the ultimate and most crucial question: how do proteins work?
Computational Approaches to Protein Dynamics
The Latest Developments on the Role of Dynamics in Protein FunctionsComputational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods presents modern biomolecular computational techniques that address protein flexibility/dynamics at all levels of theory. An international contingent of leading researchers in chemistry, physics, an
From Protein Structure to Function with Bioinformatics
Author: Daniel John Rigden
language: en
Publisher: Springer Science & Business Media
Release Date: 2008-12-11
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.