Re: [modeller_usage] Molecular Dynamic Simulation

On 05/25/2015 02:08 PM, shazia sabir wrote: > Does MODELLER has option for molecular dynamic simulation of protein? I > got model of query protein from FGF23 wild type using as template. Next > I have to see changes because of the single amino acid change at a > position. I have to see the interaction of molecule with it receptors > after mutation. Can I use MODELLER for this purpose? For closer look at > its molecule plus its interaction with receptor?

Modeller does include a molecular dynamics integrator, but it is pretty basic. You'd probably be better off using a dedicated MD package like CHARMM, AMBER or GROMACS for this application.

Ben Webb, Modeller Caretaker