We are happy to welcome Jelmer Wolterink in NANO-D! Jelmer, from Utrecht University, will research GPU algorithms for molecular simulations. Welcome Jelmer!

NANO-D is looking for four interns with a strong background in mathematics and computer science. Please refer to the Openings page for more information.

NANO-D is looking for an exceptional student with a strong background in computer science and mathematics to fill a PhD position. Please contact Stephane Redon to apply.

We now have a second video demonstrating interactive quantum chemistry in SAMSON. The interactive electronic structure computation algorithms are the work of Maël Bosson, PhD student in the group. The electron density visualization algorithm is by Antoine Plet.

We have a new video demonstrating interactive quantum chemistry in SAMSON. The interactive electronic structure computation algorithms are the work of Maël Bosson, PhD student in the group. The electron density visualization algorithm is by Antoine Plet.

We are happy to welcome Petr Popov and Antoine Plet as interns in NANO-D! Petr Popov, from the Moscow Institute of Physics and Technology, will research algorithms for protein docking. Antoine Plet, from Lyon’s Ecole Normale Supérieure, will research GPU algorithms for electronic density visualization. Welcome guys!

Our new paper :

Svetlana Artemova, Sergei Grudinin and Stephane Redon. A comparison of neighbor search algorithms for large rigid molecules.

was accepted to the Journal of Computational Chemistry. The paper compares the well-known grid-based neighbor-search method to several bounding-volume-based methods in the case of large, rigid molecules.

Congrats again to Svetlana, the paper’s first author!

We were lucky enough to get a new paper accepted to the Journal of Computational Chemistry:

Svetlana Artemova, Sergei Grudinin and Stephane Redon. Fast construction of assembly trees for molecular graphs.

The paper describes how assembly trees (hierarchical, divide-and-conquer representations of molecular topologies that we use to perform adaptive simulations of nanosystems) may be rapidly generated from molecular graphs.

Congrats to Svetlana, the paper’s first author!

The gallery contains several new videos demonstrating a few SAMSON capabilities: interactive molecular modeling of hydrocarbon systems (e.g. carbon nanotubes) with a reactive force-field, modeling of molecular systems with symmetries, applications to crystallography and drug design, etc.

NANO-D has a new member! Jocelyn Gaté is a software engineer who will develop the user interface of SAMSON. Welcome Jocelyn!