AMBER Archive (2009)

Subject: Re: [AMBER] DM complexation

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Tue Feb 17 2009 - 09:59:15 CST


it sounds like you want to do docking- Amber doesn''t do that, but you
can try DOCK, Autodock, or one of the many other docking programs.

On Tue, Feb 17, 2009 at 10:36 AM, . .. <m.o.m_at_live.fr> wrote:
>
> Hi,
> I have the structure of my ligand and the structure of the molecule host,
> I want to check if the 2 molecules form a 1:1 complex, followed by a 2:1 complex (with 2 host molecules and a ligand)
> thanks
>
>> Date: Tue, 17 Feb 2009 10:28:34 -0500
>> Subject: Re: [AMBER] DM complexation
>> From: carlos.simmerling_at_gmail.com
>> To: amber_at_ambermd.org
>>
>> please be more specific about "to study". to study what- structure,
>> dynamics, binding energy, and so on. what data do you have, and what
>> do you want to calculate?
>>
>> On Tue, Feb 17, 2009 at 10:10 AM, . .. <m.o.m_at_live.fr> wrote:
>> >
>> >
>> >
>> >
>> > HI,
>> > what is methodology to study a ligand receptor complex (2:1) two same molecule receptor and one molecule ligand??
>> > thanks
>> >
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