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Institute for Advanced Simulation (IAS)

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Seminar by Mr. Susanta Haldar

Institute of Organic Chemistry and Biochemistry, Prague (Czech Republic)

begin
07 Oct 2015 14:00
end
07 Oct 2015 15:00
venue
Lecture room 2009, Jülich GRS building (16.15)

The accurate stabilization energy and binding free energy in various non-covalent complexes spanned from small organic molecules to biomolecules have been investigates. As the non-covalent interactions such as H-bonds, π-π stacking, halogen bonds are mainly responsible for understanding of most biological processes, such as protein-ligand binding in the cell machinery. Many different non-covalent complexes such as graphene electron donor-acceptor complexes, DNA base pair interaction with silica surface etc, has been used to determine their stabilization energies. As the knowledge of non-covalent interaction is required for rationalizing any association processes in nature which requires accurate description of the free energy change. The state-of-the-art molecular dynamics simulation in full atomic scale and biased metadynamics free energy method is used to calculate the free energy of binding. The well tempered metadynamics simulation was adopted for calculating the conformational free energy changes in biomolecules. The alchemical non-equilibrium fast growth thermodynamic integration free energy simulation has also been discussed.


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