Pula (CA), Wednesday May 4th, 2011 - 11:00 am
Sardegna Ricerche - Conference Room, Piscina Manna - Parco tecnologico Polaris - Building 2
Speaker
Andrea Cristiani - University of Padova, Université de Genève
Abstract
The exploration at the molecular level of the conformational changes of a protein can help to elucidate and explain its functionality. This knowledge is tremendously important for a successful drug design. Molecular Dynamics is a high-computing resource demanding technique largely used to explore the conformational space of molecular objects. Nowadays, the introduction of Graphics Processing Unit (GPU) as High Performance Computing tools allows to much larger conformational spaces compared to the traditional CPUs. We present two multidisciplinary kinase studies [1] where the use of molecular dynamics coupled to the speed of GPU permit the achievement of a fast and accurate convergency in the results. ClickMD [2], an integrated web-oriented platform for processing and analyzing the time dependent behaviour of a bio-molecular system in a molecular dynamic workflow, will also be presented.
Contact
Matteo Floris
email: floris@crs4.it