Hi,

for small molecule-target binding simulation you can use Autodock

for protein-protein binding simulation: Hex

for protein structure modelling: MODELLER

for molecular dynamic simulation go for Gromacs... All are reliable and free.

Thank you so much Aditya Rao SJ

Kindly Try YANA - a software tool for analyzing flux modes, gene-expression and enzyme activities.

Thank you Jack Son

Hi there,

If you are new with stimulation, Try RasMol is a computer program written for molecular graphics visualization intended and used mainly to depict and explore biological macromolecule structures.

regards,

Yash