The Weighted Mean Curvature Derivative of a Space-Filling Diagram
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AbstractRepresenting an atom by a solid sphere in 3-dimensional Euclidean space, we get the space-filling diagram of a molecule by taking the union. Molecular dynamics simulates its motion subject to bonds and other forces, including the solvation free energy. The morphometric approach [12, 17] writes the latter as a linear combination of weighted versions of the volume, area, mean curvature, and Gaussian curvature of the space-filling diagram. We give a formula for the derivative of the weighted mean curvature. Together with the derivatives of the weighted volume in [7], the weighted area in [3], and the weighted Gaussian curvature [1], this yields the derivative of the morphometric expression of the solvation free energy.
2006 ◽
Vol 37
(3)
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pp. 221-226
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2018 ◽
Vol 26
(3)
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pp. 99-108
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2021 ◽
Vol 0
(0)
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2019 ◽
Vol 41
(5)
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pp. B1137-B1154
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