[gmx-users] Deprotonated HIS in AMBER03 force field

Yuno Lee yunolee1 at gmail.com
Thu Aug 6 04:06:58 CEST 2009

Hi all,
I'm simulating with zinc finger protein NMR structure (PDB ID: 2JUN).

In this protein, only deprotonated HIS and CYS are placed with zinc ions.

So, we tried with AMBER03 force field which has deprotonated CYS as CYM.

But I couldn't find about deprotonated HIS in ffamber03.rtp file.

Could anyone plz tell me how to use deprotonated HIS?

Thank you all

Thanks & Regards,

Yuno Lee, Master of Science

Technical Research Personnel
Computational Biology & Bioinformatics Lab (CBBL)
Environmental Biotechnology National Core Research Center (EB-NCRC)
Department of Biochemistry and Division of Applied Life Science (BK21
Gyeongsang National University (GNU)
900 Gazwa-dong, Jinju, 660-701 Korea
Email: yuno at gnu.ac.kr, youknow at bio.gnu.ac.kr
Homepage: http://bio.gnu.ac.kr/~youknow
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