Abstract:Reducing the computational effort and increasing the accuracy of potential energy functions is of utmost importance in modeling biological systems, for instance in protein structure prediction, docking or design. Evaluating interactions between nonbonded atoms is the bottleneck of such computations. It is shown that local properties of α-complexes (subcomplexes of Delaunay tessellations) make it possible to identify nonbonded pairs of atoms whose contributions to the potential energy are not marginal and canno… Show more
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