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Seminar on Theoretical and Computational Physics:
TitleMolecular Dynamic simulation of proteins using GROMACS
SpeakerM.Sc. Tran Thanh Thuy
AffiliationInstitute of Physics
DateTuesday, 23-04-2013
Time10:00AM
LocationMeeting room, 1st floor, IOP, 10 Dao Tan, Ba Dinh, Ha Noi
AbstractMolecular dynamic simulation is very powerful tool in modern molecular modeling, enables us to understand structure, dynamics with extreme detail – literally on scales where motion of individual atoms can be tracked. Gromacs is a vigorous software to perform molecular dynamic simulations and energy minimization that respectively optimize structure and simulate the natural motion of biological systems. In the presentation, I will introduce molecular dynamic simulation with Gromacs and represent its application for investigating the dynamic phase transition of protein as well as constructing the free energy landscape, identifying the metastable states of peptides.