From chemistry-request {*at*} server.ccl.net Tue Jun 26 03:35:28 2001
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Date: Tue, 26 Jun 2001 10:35:18 +0300
From: Anwar Rayan <anvarr;at;md.huji.ac.il>
To: bxiong <bxiong(+ at +)mail.shcnc.ac.cn>
cc: "chemistry;at;ccl.net" <chemistry;at;ccl.net>
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On Mon, 25 Jun 2001, bxiong wrote:

> Dear Members:
> because my residue in the protein is a non-normal amino acid ,
>so the AMBER can not recognize it .I want to fit the charge . but I can
>not determine what structure I use? Is I use the whole residue which have
>the normal COOH and NH2 or I use the structure which deleted OH and
>H(NH2) ? Can anyone give me suggestion about how to calculate charge of
>it ?

You should use the non-normal amino acid blocked by two blocking groups:
1- C(O)CH3 connected to the N-terminal
2- NHCH3 connected to the C-terminal


Cheers,
Anwar Rayan

-------------------------------------
Dr. Anwar Rayan
Department of Medicinal Chemistry
School of Pharmacy
The Hebrew University of Jerusalem
P.O.B. 12065
Jerusalem 91120
Israel
Tel: +972-2-6757539
Mobile: +972-55-848338
Email: anvarr #at# md.huji.ac.il
-------------------------------------

>
>
>
>
> Best regards!
>
>           bxiong |-at-| mail.shcnc.ac.cn
>
> Xiong Bin
> Shanghai Institute of Materia Medica, C.A.S.
> phone:021-64311833-222(office)
>
>
>
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