AMBER Archive (2009)

Subject: [AMBER] Re: looking for parameters for DHFR substrates and inhibitors... [one more try]

From: Sidney Elmer (paulymer_at_gmail.com)
Date: Tue Dec 01 2009 - 17:34:36 CST

There have been quite a few computational studies of DHFR, and I was
surprised that I couldn't find any published parameters for the substrates
and inhibitors readily available. Anyone have any insights into where I
could find them? Using standard parameters for these ligands would be
preferable to reinventing the wheel and doing my own parameterization.
Thank you in advance for your help.

Sid

On Sat, Nov 21, 2009 at 8:47 PM, Sidney Elmer <paulymer_at_gmail.com> wrote:

> Hi all,
>
> Does anyone know where I could find parameters for methotrexate,
> dihydrofolate, and tetrahydrofolate? I was unable to find anything on
> google. I also checked on REDDB but couldn't find any there, either. Any
> leads would be very helpful. Thanks.
>
> Sid
>
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