Molecular dynamics: Survey of methods for simulating the activity of proteins

Molecular dynamics (MD) simulations of proteins have provided many insights into the internal motions of these biomolecules. Simulation of in silico models aids in the interpretation and reconciliation of experimental data. With ongoing advances in both methodology and computational resources, MD simulations are being extended to larger systems and longer time scales. This enables investigation motions and conformational changes that have functional implications and yields information that is not available through any other means. According to today's results, the applications of MDs will command and increasingly critical role in the understanding of biological systems.