Protein Folding In Silico: Protein Folding Versus Protein Structure Prediction (woodhead Publishing Series In Biomedicine)

Protein folding is a process by which a protein structure assumes its functional shape of conformation. It has been the subject of research since the publication of the first software tool for protein structure prediction. The goal of this book is to propose and evaluate a theoretical model that enables simulation of the protein folding process. The model attempts to incorporate, as far as possible, the results of experimental studies and exploit knowledge about the mechanisms that affect naturally occurring proteins. Its intention is to simulate each stage in the folding process, rather than simply predict its final result. Chapters discuss the basic assumptions applicable to each intermediate form and explain how they affect the process of generating protein complexation sites, ligand-binding pockets and enzymatic active sites.- Introduces a unique model based on experimental observations of protein folding- Highlights the criteria applied when comparing and assessing different approaches to the presented problem- Explains the influence of observation-based models on the interpretation of the nature of the folding process- Describes various ways to quantitatively assess the presented models from the viewpoint of information theory Protein folding is a process by which a protein structure assumes its functional shape of conformation, and has been the subject of research since the publication of the first software tool for protein structure prediction. Protein folding in silico approaches this issue by introducing an ab initio model that attempts to simulate as far as possible the folding process as it takes place in vivo, and attempts to construct a mechanistic model on the basis of the predictions made. The opening chapters discuss the early stage intermediate and late stage intermediate models, followed by a discussion of structural information that affects the interpretation of the folding process. The second half of the book covers a variety of topics including ligand binding site recognition, the "fuzzy oil drop" model and its use in simulation of the polypeptide chain, and misfolded proteins. The book ends with an overview of a number of other ab initio methods for protein structure predictions and some concluding remarks.

• Discusses a range of ab initio models for protein structure prediction
• Introduces a unique model based on experimental observations
• Describes various methods for the quantitative assessment of the presented models from the viewpoint of information theory

Protein folding in silico is broad in scope - starting with ab initio models and attempting to construct a mechanistic model on the basis of their predictions.