Sommaire:

Conventional computer simulations of biomolecular systems are greatly hampered by the multiple-minima problem，where the simulations tend to get trapped in some of a huge number of local-minimum energy states. In order to overcome this difficulty，we have been advocating the uses of generalized-ensemble algorithms，which are based on non-Boltzmann weight factors. Multicanonical algorithms, simulated tempering, and replica-exchange methods are popular examples of generalized-ensemble algorithms. With these algorithms we can explore a wide range of the conformational space. The advantage of generalized-ensemble algorithms lies in the fact that from only one simulation run， one can obtain accurate estimates of various thermodynamic quantities as functions of temperature and other parameters of the system. In this talk，I will present the latest results of various applications of generalized-ensemble simulations to biomolecular systems. Examples are folding of a small protein, ligand docking, and pressure-induced denaturation.

Pour plus d'informations, merci de contacter Kob W.