Hewlett-Packard

Abstract: A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combination with a new scoring function that estimates the free energy change upon binding. Interestingly, this method applies a Lamarckian model of genetics, in which environmental adaptations of an individual's phenotype are reverse transcribed into its genotype and become . heritable traits sic . We consider three search methods, Monte Carlo simulated annealing, a traditional genetic algorithm, and the Lamarckian genetic algorithm, and compare their performance in dockings of seven protein)ligand test systems having known three-dimensional structure. We show that both the traditional and Lamarckian genetic algorithms can handle ligands with more degrees of freedom than the simulated annealing method used in earlier versions of AUTODOCK, and that the Lamarckian genetic algorithm is the most efficient, reliable, and successful of the three. The empirical free energy function was calibrated using a set of 30 structurally known protein)ligand complexes with experimentally determined binding constants. Linear regression analysis of the observed binding constants in terms of a wide variety of structure-derived molecular properties was performed. The final model had a residual standard y1 y1 .

Abstract: Anyone who ever took an electronics laboratory class will be familiar with the fundamental passive circuit elements: the resistor, the capacitor and the inductor. However, in 1971 Leon Chua reasoned from symmetry arguments that there should be a fourth fundamental element, which he called a memristor (short for memory resistor). Although he showed that such an element has many interesting and valuable circuit properties, until now no one has presented either a useful physical model or an example of a memristor. Here we show, using a simple analytical example, that memristance arises naturally in nanoscale systems in which solid-state electronic and ionic transport are coupled under an external bias voltage. These results serve as the foundation for understanding a wide range of hysteretic current-voltage behaviour observed in many nanoscale electronic devices that involve the motion of charged atomic or molecular species, in particular certain titanium dioxide cross-point switches.

Abstract: A new signature scheme is proposed, together with an implementation of the Diffie-Hellman key distribution scheme that achieves a public key cryptosystem. The security of both systems relies on the difficulty of computing discrete logarithms over finite fields.

Abstract: A novel scheme for the detection of object boundaries is presented. The technique is based on active contours deforming according to intrinsic geometric measures of the image. The evolving contours naturally split and merge, allowing the simultaneous detection of several objects and both interior and exterior boundaries. The proposed approach is based on the relation between active contours and the computation of geodesics or minimal distance curves. The minimal distance curve lays in a Riemannian space whose metric as defined by the image content. This geodesic approach for object segmentation allows to connect classical "snakes" based on energy minimization and geometric active contours based on the theory of curve evolution. Previous models of geometric active contours are improved as showed by a number of examples. Formal results concerning existence, uniqueness, stability, and correctness of the evolution are presented as well. >

Abstract: A novel scheme for the detection of object boundaries is presented. The technique is based on active contours evolving in time according to intrinsic geometric measures of the image. The evolving contours naturally split and merge, allowing the simultaneous detection of several objects and both interior and exterior boundaries. The proposed approach is based on the relation between active contours and the computation of geodesics or minimal distance curves. The minimal distance curve lays in a Riemannian space whose metric is defined by the image content. This geodesic approach for object segmentation allows to connect classical “snakes” based on energy minimization and geometric active contours based on the theory of curve evolution. Previous models of geometric active contours are improved, allowing stable boundary detection when their gradients suffer from large variations, including gaps. Formal results concerning existence, uniqueness, stability, and correctness of the evolution are presented as well. The scheme was implemented using an efficient algorithm for curve evolution. Experimental results of applying the scheme to real images including objects with holes and medical data imagery demonstrate its power. The results may be extended to 3D object segmentation as well.