AMBER Archive (2009)

Subject: Re: [AMBER] RED: Charge derivation of transtion state analogue

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Mon Jul 06 2009 - 01:45:13 CDT

Quoting manoj singh <mks.amber_at_gmail.com>:

I would like to underline a feature in R.E.D. that takes a particular
importance in your "complex" case:

FF libraries generated by R.E.D. are in the Tripos mol2 file format &
they can contain different residue names. See for instance:
http://q4md-forcefieldtools.org/REDDB/projects/W-50/
http://q4md-forcefieldtools.org/REDDB/projects/W-50/tripos1.mol2

This means if you provide different residue names for the different
constituents/parts of your complex in your P2N input file(s)
(following the PDB file format rules), the FF library(ies) generated
by R.E.D. in the end will account for these different residue names.
All the fragments generated by R.E.D. IV/R.E.D. Server present this
feature as well.

regards, Francois

> Thanks for your reply!
> My transition state bound structure was not equliberated and I am running
> further equliberation which will take 2-3 more days, and after that I will
> do the charge fitting. However, here are the things which I am planning to
> do and the confusion I have.
>
> 1. For the amino acids taking part in reaction, I want to fit the charges of
> sidechain atoms and not the backbone atoms. I am going to extract the
> structure of the species taking part in the reaction (amino acids, water,
> and ligand), will cap the ends of amino acids followed by the procedure you
> have suggested using INTRA-MCC for backbone atoms. But I don't understand
> the procedure and purpose of using INTRA-MCC with capping groups.
>
> 2. The way to constrain the distance I know is using 'F' keyword in
> Z-matrix Gaussian input file, however, Ante-RED generates Gaussian input
> file in XYZ format. How can I constrain the distance in XYZ input file
> for Gaussian?
>
> These are the two major doubt I have in my mind right now.
>
> Sincerely,
>
> On Sun, Jul 5, 2009 at 5:39 AM, FyD <fyd_at_q4md-forcefieldtools.org> wrote:
>
>> Dear Manoj Singh,
>>
>> I am trying to study binding properties of one substrate and
>>> its transition state analogue in Amber10.
>>>
>>> I derived charges of the substrate in RED-III, using its single
>>> orientation
>>> and single conformation.
>>>
>>> For transition state analogue I have change the bond length of partial
>>> breaking bonds and constraint the partial formed bond distance using
>>> distance based restrain, consistence to the previous quantum study for the
>>> reaction mechanism (method is similar to Angw. Chem. Int. Ed. Volume 45
>>> Issue 4 <http://www3.interscience.wiley.com/journal/112226663/issue>,
>>> Pages 653 - 657,
>>> used with other system). I ran the molecular dynamics of the this system
>>> to equilibrate the structure according to the new bond lengths at reaction
>>> center. Now, I want to fit the charges of substrate, water molecule and
>>> the
>>> amino acids taking part in reaction (there are two amino acid and a water
>>> molecule along with substrate forms the reaction center). I want to retain
>>> the bond lengths of partial bands during the charge fitting process.
>>>
>>> I will be very thankful if some one can guide me through this charge
>>> fitting
>>> process in RED-III.
>>>
>>
>> You need to:
>> -1 define the atoms to be involved in the charge derivation process in a
>> PDB file (input of Ante_R.E.D.); let's called it "your complex".
>> -2 execute Ante_R.E.D. to generate the QM input for the geometry
>> optimization step & the P2N file for R.E.D.
>> -3 using the QM input generated by Ante_R.E.D., run the QM geometry
>> optimization step in a standalone approach (i.e. without R.E.D.).
>> -4 You check the P2N files: in particular, are the connectivities defined
>> as you want they reflect the molecular topology of your complex.
>> -5 You rename the file generate in -3 into "Mol_red1.log" + the file
>> generate in -4 into "Mol_red1.p2n". You ran R.E.D.-III.x (or R.E.D. Server)
>> using $OPT_Calc = "Off" & $MEP_Calc = "On"; i.e. using the "mode 2".
>> See http://q4md-forcefieldtools.org/REDS/popup/popmodes.php
>>
>> * If you want to fix a bond, you need to do it during the geometry
>> optimization step using specific keyword/constraint in the QM program.
>>
>> * If you want to fix some charge values in the fitting step, you need to
>> add the INTRA-MCC keyword in the corresponding P2N file.
>>
>> * You might represent your amino-acids by their dipeptide versions
>> (ACE-AA-NME), to remove the 2 capping groups using the INTRA-MCC keyword and
>> setting constraints to zero for these chemical groups.
>>
>> In fact, you have to apply exactly the same strategy for this complex than
>> that
>> you applied to generate the charges for your transition state structure:
>> there is no fundamental difference. Pay also attention to charge
>> equivalencing for chemically equivalent atoms (or atoms you are going to
>> consider equivalent) in such a complex case (This is defined in the 1st
>> column of atom names in the P2N file format).
>>
>> Do not hesitate to ask more questions as this example is quite
>> complex/interesting...
>>
>> regards, Francois
>>
>>
>>
>> _______________________________________________
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>>
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>

           F.-Y. Dupradeau
                 ---
http://q4md-forcefieldtools.org/FyD/

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