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- W2077230922 abstract "A new analytical procedure for the approximate calculation of molecular van der Waals and solvent-accessible surface areas is described. It is based on a set of probe points placed around atoms by vector construction, related to atomic hybridization and valence geometries. Surface equivalents are assigned to probe points. Surface inclusion is calculated according to a single distance function. The complete and detailed set of fundamental formulas of the model is given in three steps. The first one is purely geometrical. The second develops an analysis of atomic surfaces inclusions. The third deals with the calculation of first derivatives with respect to atomic coordinates." @default.
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- W2077230922 date "1999-04-01" @default.
- W2077230922 modified "2023-09-26" @default.
- W2077230922 title "Analytical model for the calculation of molecular van der Waals surfaces and solvent-accessible surfaces" @default.
- W2077230922 doi "https://doi.org/10.1051/jcp:1999101" @default.
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