Generalized pattern search and mesh adaptive direct search algorithms for protein structure prediction

Abstract

Proteins are the most important molecular entities of a living organism and understanding their functions is an important task to treat diseases and synthesize new drugs. It is largely known that the function of a protein is strictly related to its spatial conformation: to tackle this problem, we have proposed a new approach based on a class of pattern search algorithms that is largely used in optimization of real world applications. The obtained results are interesting in terms of the quality of the structures (RMSD-C α) and energy values found. © Springer-Verlag Berlin Heidelberg 2007.