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Derivatives of molecular surface area and volume: Simple and exact analytical formulas

Derivatives of molecular surface area and volume: Simple and exact analytical formulas
Autor:

K. Klenin, F. Tristram, T. Strunk, and W. Wenzel

Links:
Quelle:

J. Comp. Chem. 32, 2647-2653

Datum: 2011

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.