[gmx-users] references on binding

Diego Vallejo diego.vallejo at gmail.com
Sun Jan 15 17:33:50 CET 2006


I would like to know about MD simulations of a protein-ligand binding
process (not MD of complexes or  Free Energy Calculations, not steered
dynamics, nor with pull springs, etc.)
I mean a simulation starting from two molecules far apart and ending
with the complex without artificial forces.
Could you please pass the main references? (David, Erik,  Anton...?)
Could be with gromacs or not.
Thanks a lot.

Diego Vallejo
vallejo at iflysib.unlp.edu.ar
diego.vallejo at gmail.com

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