Section: Overall Objectives

Highlights

We wish to highlight three results:

• Interactive Quantum Chemistry: we have developed what appears to be the first method for interactive quantum chemistry, at the ASED-MO level of theory. This should be of significant help to e.g. analyze and design nanosystems, as well as in chemistry education.

• Adaptively Restrained Particle Simulations: we have developed a rigorous method for adaptive simulation of particle systems, with potential applications in many areas of nanoscience, and beyond (particle simulations are widely used in e.g. computational fluid dynamics, astrophysics, computer graphics, etc.). The method has numerous advantages, and allows for the first time to rigorously and smoothly trade between precision and cost when performing a particle simulation.

• ANR PEPSI: NANO-D obtained a new ANR grant, called PEPSI. The PEPSI project is coordinated by Sergei Grudinin from NANO-D, and is in collaboration with Dave Ritchie at Loria and Valentin Gordeliy at IBS (Grenoble). The goal of the PEPSI project is to develop new representations of 3D protein structures, in order to calculate protein interactions extremely efficiently.

More details are available below.