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Updated: Jun 1, 2026

Determining Surface Areas and Pore Volumes of Metal-Organic Frameworks
Published on: March 8, 2024
Derivatives of molecular surface area and volume: simple and exact analytical formulas
Konstantin V Klenin1, Frank Tristram, Timo Strunk
1Steinbuch Center for Computing, Karlsruhe Institute of Technology, Karlsruhe, Germany.
Abstract:
The computational effort of biomolecular simulations can be significantly reduced by means of implicit solvent models in which the energy generally contains a correction depending on the surface area and/or the volume of the molecule. In this article, we present simple derivation of exact, easy-to-use analytical formulas for these quantities and their derivatives with respect to atomic coordinates. In addition, we provide an efficient, linear-scaling algorithm for the construction of the power diagram required for practical implementation of these formulas. Our approach is implemented in a C++ header-only template library.
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