Reference Work Entry

Handbook of Computational Chemistry

pp 1127-1153


Applications of Computational Methods to Simulations of Proteins Dynamics

  • Wieslaw NowakAffiliated withInstitute of Physics, Nicholaus Copernicus University in Torun


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 computational methods 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 of molecular diseases, and simulations of single molecule AFM experiments 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)