We are happy to welcome Alexandre Hoffmann, Léonard Jaillet and Marc Piuzzi in the group! Alexandre will be doing an internship on 3D density reconstruction; Léonard, as a post-doctoral researcher, will be developing computational methods for conformational sampling of molecular systems; Marc, as a post-doctoral researcher, will be developing algorithms for dealing with molecular flexibility. Welcome guys!
The NANO-D team develops algorithms for modeling and simulation of nanosystems. You can read a summary of our research activities, check out the description of SAMSON, the software platform for modeling and simulation of nanosystems that is being developed in the group, and have a look at some screenshots and video captures of SAMSON in the gallery.
Openings! We currently have openings in the group.
We have just opened five positions for interns in the group, including one for a graphic designer! Please check the openings page!
We have an open position for a 3D Graphics Engineer! Please check the openings page!
We have opened a second PhD position in the group! Please check the openings page!
Our Physical Review Letters paper introducing ARPS - Adaptively Restrained Particle Simulations - is now out:
S. Artemova and S. Redon. “Adaptively Restrained Particle Simulations”. Physical Review Letters. Volume 109. Issue 19, p. 190201.
Please click below to get the paper and its supplemental material:
Our new paper
Mael Bosson, Sergei Grudinin and Stephane Redon. “Block-Adaptive Quantum Mechanics: an adaptive divide-and-conquer approach to interactive quantum chemistry”.
was accepted to the Journal of Computational Chemistry! The paper introduces a novel method for interactive quantum chemistry on standard desktop computers for systems containing more than a thousand of atoms. Stay tuned for upcoming videos, and for the paper!
We have new videos demonstrating ARPS (Adaptively Restrained Particle Simulations) in SAMSON. This work has been recently accepted for publication in Physical Review Letters.
The first video illustrates an example where a particle is launched towards a initially static 2D system, and the collision cascade is simulated, first with a traditional particle simulation approach, then with adaptively restrained (AR) particles simulations at different precision thresholds. AR simulations make it possible to smoothly trade between precision and cost, reaching a 10 times speed-up while preserving the major features of the shock.
The second video illustrates an example where the goal is to compute the hydrodynamic radius of the solvated polymer. For any target precision, restraining solvent particles makes it possible to determine the hydrodynamic radius about four times faster than traditional simulations.
We just got a paper accepted in Physical Review Letters!
S. Artemova and S. Redon. “Adaptively Restrained Particle Simulations”.
The paper describes a novel, general framework for adaptive particle simulation, which makes is possible to rigorously trade between precision and speed when performing particle simulations. We will post the paper and videos demonstrating some possible applications soon. Stay tuned!
Stephane Redon, the head of the NANO-D group, was awarded an ERC Starting Grant from the European Research Council for his ADAPT project. The grant will support a five-year research project within the NANO-D group to develop a unified theory, as well as associated algorithms, for adaptive particle simulation. Stay tuned for upcoming openings in the group!