Section: Highlights of the Year

Highlights of the Year

• The work on first-principle simulation has been completed. The aim was to use the restrained dynamical model ARPS previously developed by the team to speed-up dynamical simulations using a first-principle interaction model. We have chosen Orbital-Free Density Functional Theory (OF-DFT), a fast scheme of DFT, as interaction model. We have developed a new OF-DFT code adapted to restrained particle simulations and have compared the accuracy and speed of our method to the state of the art OF-DFT code, PROFESS. The results were published in the Journal of Computational Chemistry [11] and the code is available in SAMSON. The thesis at the origin of this research has been defended in October.

• The proof-of-concept orientation-dependent potential for small molecules was developed and tested.

• With the advance of experimental procedures, obtaining sparse experimental data of proteins in solution (chemical crosslinking and small-angle scattering) is becoming a fast and routine practice. These can greatly enhance the accuracy of protein structure modeling. We participated in reviewing the current state of the art in modeling protein structures with the assistance of experimentally determined chemical crosslinks and small-angle scattering profiles within the framework of the 13th meeting of Critical Assessment of Structure Prediction approaches [2], [4].