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DEVELOPMENTS AND APPLICATIONS OF COMPUTATIONAL METHODS TO SIMULATE SOFT MATTER

Abstract

The field of molecular simulations has achieved maturity. Molecular simulations can capture a wide variety of important (bio)molecular processes, including conformational change, ligand binding, and protein folding, revealing the positions of all the atoms at femtosecond temporal resolution. Molecular dynamics (MD) simulations are often used in combination with a wide variety of experimental structural biology techniques, including x-ray crystallography, cryo-electron microscopy (cryo-EM), nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR), and Förster resonance energy transfer (FRET) among others. The National Center of Research in Energy and Materials (CNPEM) - including the Brazilian Synchrotron Light Laboratory (LNLS) - provides the unique opportunity to bring together Brazilian experimentalists and computational physicists/chemists to address major scientific challenges in the fields of biophysics and materials. This proposal seeks funding for a visiting professorship to host Prof. Wilfred van Gunsteren (ETHZ, Switzerland) during his visit to São Paulo State. The proposal is supported by 8 researchers from the LNNano, UNICAMP, UNESP and USP, 05 PPG e the Brazilian Biophysics Society. It is also associated to CEPID (CEPID 2013/08293-7) (AU)

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