In a Monte Carlo simulation the score (or energy) is calculated at each step and compared to the previous step. The probability of accepting the step is given by _________ where ΔE is the difference in energy; kB is Boltzmann’s constant and T the temperature.

Function prediction from structure can be achieved by global comparison of protein structures to detect homology or through the use of structural templates derived from the active sites of enzymes.

Topics include: Molecular Complementarity, Conformational Flexibility, & Evaluation of Models & Visualization Methods.