X-alpha-DVM study of properties of active sites of hemoglobin upon substitution of Fe by other 3d-metal atoms

作者：Yuryeva Elmira I^*

来源：International Journal of Quantum Chemistry, 2007, 107(13): 2556-2563.

DOI：10.1002/qua.21418

• active site of deoxyhemoglobin
• Fe sustitution
• electronic structure
• chemical bonds
• reduced binding energy
• temperature of structure stability loss

The aim of this study is to investigate changes in functional properties of active sites of deoxyhemoglobin upon substitution of Fe by the other 3d-metal atoms. Relationships between parameters of electronic structure, chemical binding, and temperatures of structure stability loss of active sites of alpha- and beta-subunits of deoxyhemoglobin are estimated using the X-alpha-DV method. It is shown that the calculation technique of the temperature T-m of structure stability loss of active sites of deoxyhemoglobin based on the thermodynamic uncertainty relation gives a reasonable interpretation of the maximal possible temperature for a human body living. Temperatures of structure stability loss are higher for Cr, Mn atoms (89, 42 degrees C) and lower for Co, Ni, Cu, Zn (40, 37, 33, 29 degrees C) in comparison with Fe (41 degrees C). Thus the calculations performed show that the temperature of structure stability loss is controlled both by the type of the 3d atom carrying oxygen and small structural differences in active sites of alpha- and beta-subunits of deoxyhemoglobin.

• 出版日期2007-11-5