Some experiments with high order compact methods using a computer algebra software - Part I

We consider a procedure for obtaining a compact fourth order method to the steady 2D Navier-Stokes equations in the streamfunction formulation using the computer algebra system Maple. The resulting code is short and from it we obtain the Fortran program for the method. To test the procedure we have solved many cavity-type problems which include one with an analytical solution and the results are compared with results obtained by second order central differences to moderate Reynolds numbers. (c) 2005 Elsevier B.V. All rights reserved.

Computer-aided design of a novel ligand for retinoic acid receptor in cancer chemotherapy

The isotypes of RAR and RXR are retinoic acid and retinoid X acid receptors, respectively, whose ligand-binding domain contains the ligand-dependent activation function, with distinct pharmacological targets for retinoids, involved in the treatment of various cancers and skin diseases. Due to the major challenge which cancer treatment and cure still imposes after many decades to the international scientific community, there is actually considerable interest in new ligands with increased bioactivity. We have focused on the retinoid acid receptor, which is considered an interesting target for drug design. In this work, we carried out density functional geometry optimizations, and different docking procedures. We performed screening in a large database (hundreds of thousands of molecules which we optimized at the AM1 level) yielding a set of potential bioactive ligands. A new ligand was selected and optimized at the B3LYP/6-31G* level. A flexible docking program was used to investigate the interactions between the receptor and the new ligand. The result of this work is compared with several crystallographic ligands of RAR. Our theoretically more bioactive new-ligand indicates stronger and more hydrogen bonds as well as hydrophobic interactions with the receptor. (c) 2005 Wiley Periodicals, Inc.

Conversion of web texts into Braille characters for real time reading through arrays of electromechanical actuators

This paper describes an electronic device conceived to convert common web texts into sequences of corresponding Braille signals, which are immediately reproduced onto an array ( keyboard) of electromechanical actuators. These actuators are reconfigurable in real time, displaying the Braille characters as matrices of points composed by small stems which can be lowered or raised according to the Braille code. The device, together with its conversion software package, can provide direct access to web texts in any personal computer, thus avoiding the use of complicated Braille printers.