Naslov
Computer simulations in the modern molecular biology research

Autori
Žagrović, Bojan

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
EMBO meeting on cellular signaling and molecular medicine, Cavtat, Croatia, June 2008 / - , 2008

Skup
EMBO meeting on cellular signaling and molecular medicine

Mjesto i datum
Cavtat, Hrvatska, 29.05.2008. - 04.06.2008

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
molecular dynamics; protein folding; distributed computing; free energy

Sažetak
With the advent of powerful computational resources, and continual improvements in computational techniques and algorithms, the computer simulations of biomolecular structure and dynamics are increasingly becoming a potent partner to experiment in the modern molecular biology research. In this presentation, I will focus on some recent advances and successes in the field of molecular dynamics simulation, and discuss some of the remaining challenges. First, I will present the distributed computing project Folding@Home, currently the most powerful computational resource on the planet including more than 250, 000 processors of volunteers from all around the world. Using this resource we have managed to produce some of the first-ever complete simulations of protein folding with experimentally observed kinetics. Second, I will present some recent advances in calculating the binding free energies of small ligands to receptors. In particular, I will focus on some recent results with cGMP-specific phosphodiesterase inhibitors.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Biologija

POVEZANOST RADA