Single-molecule methods Brownian motion

The pairwise Brownian dynamics method is a combination of Brownian dynamics and the Smoluchowski [9] approach, and the effective rate constant is obtained from the reaction probability of a single molecule undergoingdiffusive motion in the neighbourhood of a stationary test molecule, so that only a pair of molecules is considered at a time. The method was first proposed by Northrup et al. [58], and the basis of the method is to obtain the steady state reaction flux (y) as the product of the first visit flux (Jq) to a surface (spherical) which envelopes the reaction zone and the probability (/ ) that a molecule starting from the surface reacts rather than escaping to the far field, that is, j = The first visit flux (Jq) is obtained analytically whereas... 

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