Molecular Dynamics

TL;DR

This book introduces Structural Bioinformatics, focusing on computational techniques for analyzing, predicting, and simulating protein structures and dynamics, emphasizing practical applications and understanding protein motions.

Contribution

It provides an accessible overview of computational methods in Structural Bioinformatics, including protein structure analysis, prediction, and molecular dynamics simulations, with practical guidance.

Findings

MD simulations reveal protein dynamic behavior

Application examples demonstrate simulation utility

Insights into protein motions like hemoglobin allostery

Abstract

While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics. This book aims to give an introduction into Structural Bioinformatics, which is where the previous topics meet to explore three dimensional protein structures through computational analysis. We provide an overview of existing computational techniques, to validate, simulate, predict and analyse protein structures. More importantly, it will aim to provide practical knowledge about how and when to use such techniques. We will consider proteins from three major vantage points: Protein structure quantification, Protein structure prediction, and Protein simulation & dynamics. We know that many proteins have functional motions, and in Chapter "Structure Determination" we already introduced the famous example of the allosteric cooperative binding of oxygen to the haem group in hemoglobin. However, experimentally, such motions are hard to observe. Here, we will introduce MD simulations to investigate the dynamic behaviour of proteins. In a simulation the forces and interactions between particles are used to numerically derive the resulting three-dimensional movement of these particles over a certain time-scale. We will also highlight some applications, and will see how simulation results may be interpreted.