. Author manuscript; available in PMC: 2008 Sep 10.

Published in final edited form as: J Phys Chem B. 2006 Nov 16;110(45):22861–22871. doi: 10.1021/jp061653q

Table 3.

Root mean square deviation (RMSD) of Vibrational Frequencies for Tetrahydrobiopterin, Dioxy-Iron Porphirin Methylthiolate Complex, Tetramethylthiolate Zn Complex, Glycine and Tyrosine.

Compound^a	RMSD^b
BH₄	38
O₂-Fe-PP-SMe ^c	43
[Zn(MeS)₄] ^2-^d	50
Glycine	94
Tyrosine	65

The vibrational modes were calculated with the OPLS force field obtained by the GA method and implemented in Gromacs program³¹.

Root mean square deviation in cm⁻

Dioxy-iron porphyrin methylthiolate complex.

Tetramethylthiolate Zn complex.