Click on the text to download the poster "Haemoglobin Revisited" and instructions for generating the 3-dimensional coordinates of the structures shown in the poster.
WATOC (World Association of Theoretical and Computational Chemists) was a meeting characterised by very diverse interests.
In relation to the contentious issue raised by this blog, namely, whether a molecular structure in a crystal accurately reflects the structure in solution, the speakers expressed opinions on both sides. Those presenting work with biomolecules implicity believed that the crystal structures reflected solution structures. Those working with organo-metallic complexes, for which contradictory evidence existed, were quick to state that crystal structures could differ from solution structures. Among other participants I found a reasonable willingness to accept that crystal structures could differ from solution structures.
In relation to the "Haemoglobin Revisited" poster, one scientist was concerned that the proposed R-state differed from the T-state by too great a translocation of subunits. A number encouraged me to develop my work further and I am very grateful for their support. Perhaps reflecting the interests of participants, there was a suggestion that the proposed structures be subjected to molecular dynamics simulation to improve the docking and demonstrate stability. I agree that the docking could be improved. I am not sure that the Force Fields for Molecular Dynamics are accurate enough to simulate the weak energy of association of the haemoglobin tetramer. However, if the simulation does suggest that the proposed structures are stable, that will certainly help in the presentation of the structures.
