NEWS from the Group.

October, 2009. Participation of the Group in the 3rd Meeting on High-Performance Computing in Molecular Simulation, CSIC, Madrid. The Group contributed an oral talk, entitled “High-performance computing of dilute-solution properties of macromolecules and nanoparticles”, describing the implementation of High-Performance Computing (HPC) procedures in the computational tools that the Group had already developed for standard computational environments, that are already used in by a large number of colleagues. J. García de la Torre was Chairmen of the first session, devoted to Life Sciences. For more details, click here

September, 2009. Participation of the Group in the 18^th International AUC Conference -125^th The Svedberg Anniversary, Uppsala University, Sweden. The Group had an active participation with oral and poster presentation at the conference sessions, and a special highlight was our presentation at the workshop of the tutorial “New tools for the calculation of solution properties of rigid and flexible macromolecules”, which described important improvements in our public domain HYDRO and SIMUFLEX software, achived by the use of high-performance-computing (HPC) tools.

See:

http://auc2009.uthscsa.edu/index.php

http://auc2009.uthscsa.edu/workshops.php

August, 2009. Publication of a paper on our new, public-domain software suite SIMUFLEX. The paper “SIMUFLEX: Algorithms and tools for simulation of the conformation and dynamics of flexible molecules and nanoparticles in dilute solution”, has been published in Journal of Chemical Theory and Computation (JCTC) 5, 2606-2618 (2009). The paper describes a software suite that will hopefully accomplish what our HYDRO software suite is presently in the field of rigid macromolecules, and JCTC is the highest-impact journal in the field of Computational Chemisty. Details, programs and documentation can be found clicking here