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Method for Smoothing the Boundaries of the Van Der Waals Models of Molecules |
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| Authors: | A S Lekomtsev I V Chernyshev |
| Institution: | (1) Volgograd State University, Russia |
| Abstract: | A geometrical method is suggested for representing a molecule by a smoothed region. The effective volume and surface area are calculated, which results in more adequate proportionality of interactant molecules compared to the classical van der Waals models. |
| Keywords: | molecular volume molecular surface smoothed molecular surface van der Waals molecular model |
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