Stochastic Optimisation Methods for Biomolecular Structure Prediction
Tommy Herges · JALA Journal of the Association for Laboratory Automation · 2002
We discuss the use of stochastic optimization methods for biomolecular structure prediction, particularly applied to protein structure prediction and receptor ligand docking. After a brief introduction we give an overview of the dominating physical effects that are important for protein structure prediction and outline our strategy to address this problem. We discuss the strengths and weaknesses of several possible optimization methods, including the stochastic tunneling method. Finally we give examples of applications of this methodology both for protein structure prediction and receptor ligand docking.