[Dock-fans] Internal Energy

John Irwin jir322 at gmail.com
Tue Sep 29 14:59:33 PDT 2015


FYI mailing list should be ok again. Sorry for the interruption in service.

On Tue, Sep 8, 2015 at 2:13 PM, William Joseph Allen
<william.joseph.allen at gmail.com> wrote:
> Hello,
>
> I am not sure if you have gotten a reply yet, we are having a problem with
> out mailing list server at the moment.
>
> The answer to your question is no. A lower internal energy (closer to zero)
> does represent a more favorable conformation of the molecule, but it does
> not consider the molecule's interaction with the receptor. If you had two
> poses with equal interactions with the receptor, but different internal
> energies, we would generally call the pose with the lower internal energy
> 'more favorable'. But, it is still a stretch to relate that directly to
> binding affinities.
>
> Joe Allen
>
> On Mon, Sep 7, 2015 at 3:20 PM, Sneha Poondru <snehapoondru at gmail.com>
> wrote:
>>
>> Hi All,
>>
>> I was trying to search the archives, but none of the messages are opening.
>> My quick question is, do lower Internal Energies mean better binding
>> affinities?
>>
>> Thanks!
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>> http://mailman.docking.org/mailman/listinfo/dock-fans
>
>
>
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