[gmx-users] MD prot-ligand literature

David Mobley dmobley at gmail.com
Thu Nov 2 17:54:19 CET 2006


You might try doing a literature search, or be more specific with your
question (i.e., what would you like to know about? What do you hope to
learn by doing such study? (Are you trying to calculate/estimate
binding free energies, or just study binding modes? Do you already
have co-crystal structures for the system of interest? etc.)). There
are books written on this subject, as well as a tremendous amount in
the literature using various methods, etc. Keep in mind that this is a
user's list for GROMACS, not a general MD message board, so you will
probably get more useful responses if you ask questions relating to
GROMACS (after having read the documentation) than very broad


On 11/2/06, Narcis Fernandez-Fuentes <narcis at fiserlab.org> wrote:
> Dear all,
>   Can anybody in the list point me to relevant literature in the study of prot-ligand
> (being ligand a drug, natural ligand, and the like) interaction using MD?
>   Thanks!
> Narcis
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