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. Author manuscript; available in PMC: 2020 May 28.
Published in final edited form as: J Chem Inf Model. 2019 May 2;59(5):2035–2045. doi: 10.1021/acs.jcim.8b00925

Figure 5.

Figure 5

The concept of entropy as the density of states is applied within the volume of a probe sphere. Each grid point within the volume is considered a state. The probability of each state (pi) for each heavy atom is calculated using equation (6).