DEVELOPMENTS AND APPLICATIONS OF COMPUTATIONAL METHODS TO SIMULATE SOFT MATTER

• Grant number: 23/03748-8
• Support Opportunities: Research Grants - Visiting Researcher Grant - International
• Start date: October 07, 2023
• End date: November 06, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Thereza Amélia Soares da Silva
• Grantee: Thereza Amélia Soares da Silva
• Visiting researcher: Willem Frederik Van Gunsteren
• Visiting researcher institution: Swiss Federal Institute of Technology Zurich, Switzerland
• Host Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil
• Associated research grant: 13/08293-7 - CCES - Center for Computational Engineering and Sciences, AP.CEPID

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)