Molecualr dynamics simulation of equilibrium properties of proteins and biological films.

摘要

In order to understand biological processes, it is essential to know the three-dimensional structures of the molecules involved. Biological molecules are, however, large complex macromolecules and the determination of their structure is a demanding task. Nevertheless, the effort required to determine their structure is often rewarded by providing insight into the behaviour of important biological systems.; Examples of fascinating molecular motions are the protein folding process in the B1 domain of protein G and the hinge-bending motion of the mutant M6I of the bacteriophage T4 lysozyme. The conformational equilibria of these systems, in addition to the conformational equilibria of biological thin films such as membranes, are studied with novel molecular dynamics simulation techniques.; The standard modeling methods would not allow such computationally intensive studies to be performed, but the combination of conventional and novel molecular dynamics methods applied in the present study allow simulations of unprecedented efficiency and accuracy to be performed.