Contributors

Zhenyu Lu, Yingkai Zhang
Department of Chemistry, New York UniVersity, New York 10003
www: http://www.nyu.edu/projects/yzhang/
E-mail: zl11@nyu.edu, yingkai.zhang@nyu.edu

References

Z. Lu, J. Lai, Y. Zhang, J. Am. Chem. Soc. , 2009131, 14928-14931.
Importance of Charge Independent Effects in Readout the Trimethyllysine Mark by HP1 Chromodomain.

Comments

KMe3: trimethyllysine
tBuNle: tert-butyl norleucine
MeNle: methyl norleucine

No frcmod file supplied because no new parameters (besides the charges) required. RESP charges were generated by performing a three stage RESP fit on the HF/6-31G* optimized structures. The initial structure was taken from XRAY (PDB ID 1KNE residue M3L). During the RESP fitting, backbone charges of KMe3 were fixed to those of LYS in amber94, and backbone charges of tBuNle and MeNle were fixed to those of neutral residues in amber94.

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Last modified Fri Jul 14 18:15:00 BST 2006