Journal of the American Chemical Society, Vol.131, No.11, 3852-3852, 2009
Theoretical Study of CO Escaping Pathway in Myoglobin with the 3D-RISM Theory
CO escaping pathways of Myoglobin were investigated in terms of 3D distribution function which was calculated by the 3D-RISM theory. The partial molar volume changes through the CO escaping pathways show excellent agreement with those from the experiment.