Applications of computationalmethods to simulations of proteins dynamics

Abstract

Advances in computer technology offer great opportunities for new explorations of protein structure and dynamics. Sound and well-established theoretical models may be successfully used for searching new biochemical phenomena, correlations, and protein properties. In this review the fast-growing field of computer simulations of protein dynamics is presented. The principles of currently used computationalmethods are outlined and representative examples of their recent advanced applications are given. In particular, protein folding studies, protein-drug interactions, transport phenomena, ion channels activity, molecular machines mechanics, origins ofmolecular diseases, and simulations of singlemolecule AFMexperiments are addressed. Experimentalists and management will not only become used to accepting the use of molecular modeling, but they will expect it. (Phillip R.Westmoreland) WTEC Panel Report on Applications of Molecular and Materials Modeling, NIST 2002 (USA).