CCL: Force Field parameters for Zinc and Chlorine

[mattia <mori.dott|-|gmail.com>]

Hi Radek,
If you want to try with Zinc parameters developed for a similar system you could use these included in Mori M., et al, Journal of Chemical Information and Modeling, ASAP paper...
I developed a forcefield for a zinc-binding motif constituted by an histidine and three cysteines (one N and three S coordinating atoms).
Hope this help
regards

mattia

PS: in any case you could check the AMBER mailing list for more info...





Amir Taghavi amir_taghavi14a/yahoo.com ha scritto:

Dear friend,

you have to search the papers which regarding these specific structures or any similarity to them. In fact you have to seek that if any force field parameters have been developed for your aforementioned atoms or not? You have to pay attention to their functional forms that with what force field they match.

Hope this is helpful.

Regards,

Amir

--- On Thu, 4/1/10, Radoslaw Kaminski rkaminski.rk**gmail.com <owner-chemistry*o*ccl.net> wrote:

> From: Radoslaw Kaminski rkaminski.rk**gmail.com <owner-chemistry*o*ccl.net>
Subject: CCL: Force Field parameters for Zinc and Chlorine
To: "Taghavi, Amir " <amir_taghavi14*o*yahoo.com>
Date: Thursday, April 1, 2010, 8:17 PM

Hi All,

Does anybody have an idea where I can found force field parameters for Zn and Cl atoms? In my case the Zn atom is 4-coordinated to two N atoms and two S atoms. The Cl atoms is bound to aromatic phenyl ring. I was trying to use SYBYL/TRIPOS 5.2 or AMBER (as implemented in ADF) but such atoms types are not included there.

Thanks for any help in advance.

All the best,

Radek