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Theoretical Study of CO Escaping Pathway in Myoglobin with the 3D-RISM Theory Export

Journal of the American Chemical Society, Vol. 131, No. 11. (25 March 2009), pp. 3852-3853.

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myoglobin

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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.


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