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Coarse-Grained biosimulations: bridging the gap between in-silico and in-vivo

主讲人: Dr. Sergio Pantano, Group of Biomolecular Simulations, Institut Pasteur de Montevideo, Uruguay.

时间: 10:00-11:30 am, June 8, 2015, Monday

地点:海科路99号6号楼5楼会议室

Invited by: Francesco Zonta

 

 

Sergio Pantano, PhD.

(spantano@pasteur.edu.uy)

Group of Biomolecular Simulations,

Institut Pasteur de Montevideo, Uruguay.


Computer simulations have become a reliable tool for the study of molecular systems, facilitating the study of different conditions as temperature, concentrations, mutations, etc. However, the computational cost of highly detailed molecular simulations challenges the possibility to match biologically relevant size and timescales. Simplified or Coarse-grained methods, which decrease the complexity of molecular systems keeping a good description of molecular interactions, reduce drastically the cost of computer simulations allowing for a direct comparison with experimental data. In this presentation we will see examples of application of a Coarse-Grained model called Sirah (www.sirahff.com) to the development of a new generation of fluorescent sensors to follow cyclic nucleotides in-vivo; the structural characterization of Capsular polysaccharide 14 from pneumococcus pneumonia; and the disassembly process of the entire capsid of the Triatoma Virus.

 




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