TCBG Seminar

Theoretical and Computational Strategies to Apply Quantum Chemistry Methods in Biomolecular Modeling

Professor Gerd Bruno Rocha
Federal University of Paraiba
Paraiba, Brazil

Monday, April 2, 2018
3:00 pm (CT)
3269 Beckman Institute


A great challenge in molecular modeling is the full quantum chemistry treatment of highly complex molecular systems, such as: biomolecules, materials, surfaces, polymers, solutions, etc. Nowadays, it is possible to model large chemical systems, containing up to 1 million of atoms with DFT and 2 million with semiempirical methods, employing linear scaling algorithms. These techniques also reduce the computational time of calculating specific properties in systematic studies in large sets of medium-sized molecules by using electronic structure methods. In addition, linearly scaling electronic structure methods can be combined with molecular dynamic packages to produce highly efficient computational strategies for the simulation of complex molecular systems. These facts enable the real possibility of studying and presenting new understandings of important phenomena in biochemistry, biotechnology and nanotechnology. This talk will discuss the state- of-art of theoretical and computational strategies with the purpose of allowing the modeling of biomolecular systems on parallel multicore architectures and GPUs.

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