TY - JOUR
T1 - The development of a PM3 parameter set to describe iron-sulfur proteins
AU - Sundararajan, Mahesh
AU - McNamara, Jonathan P.
AU - Hillier, Ian H.
AU - Wang, Hong
AU - Burton, Neil A.
PY - 2005/3/7
Y1 - 2005/3/7
N2 - A PM3 parameter set for iron has been developed, which is appropriate for the active site of iron sulfur proteins having a single iron atom by fitting DFT data obtained for a redox site analogue. These parameters are then tested on a set of such analogues involving a variety of ligands, and show good agreement with both DFT and experimental data for these species. The use of these parameters within a two level ONIOM treatment of the protein rubredoxin, yields accurate predictions of the effect of the enzyme on both Fe-S bond lengths and inner sphere reorganization energies. © 2005 Elsevier B.V. All rights reserved.
AB - A PM3 parameter set for iron has been developed, which is appropriate for the active site of iron sulfur proteins having a single iron atom by fitting DFT data obtained for a redox site analogue. These parameters are then tested on a set of such analogues involving a variety of ligands, and show good agreement with both DFT and experimental data for these species. The use of these parameters within a two level ONIOM treatment of the protein rubredoxin, yields accurate predictions of the effect of the enzyme on both Fe-S bond lengths and inner sphere reorganization energies. © 2005 Elsevier B.V. All rights reserved.
U2 - 10.1016/j.cplett.2005.01.045
DO - 10.1016/j.cplett.2005.01.045
M3 - Article
SN - 1873-4448
VL - 404
SP - 9
EP - 12
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -