[gmx-developers] Request for information about docking in gromacs

[Subramanian Arun Kumar]

Dear all,

I am a postdoc in Computational Chemistry at the Denmark Technical
University (doing most of my MD applications with NAMD). I am very much
interested to participate in contributing to Gromacs development. After
looking at the volunteer titles posted in the GMX developers page, I am
interested to work for developing docking part of the code. Can any one of
the Gromacs administrators eloberate the plan to me and clarify me the
following points:

1. If you already have a plan for docking implimentation, what type of
docking protocol was planned? (i.e., using algorithms like GA, etc. to
sample the space or other methods like fragment growth method)

2. Will it be like combining both MD and docking? (i.e., like constrained MD
to simulate the drug free receptor and the drug binding induced
conformational changes of the side chains, etc).

I havent used CVS before. But I can learn it first and with the help of all
current developers, I think I can progress in this area.

Thanks.

Sincerely,

ArunKumar. S
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