[gmx-users] some questions about side chain dihedral angle sampling

[mircial at sjtu.edu.cn]

Dear All:

I am doing molecular dynamics simulations of a protein. In my system, there is a critical residue which is important for its activity. I want to sample the side chain conformations of this residue, i.e., calculate the most favourable side chain dihedral angles of this residue and calculate the energy barriers when its side chain conformation changes. Since common MD simulations is too slow to sample all of the possible conformations, my question is does there any methods that can do this kind of sampling quickly in GROMACS? Does Locally Enhanced Molecular Dynamics a proper method? Does there any other possible method?

Thanks in advance for all of your helps!

Best Regards

Ruo-Xu Gu