Corentin Lefebvre Email and Phone Number

Quantum calculations and force fields are the two consistent methods for calculating the energy of a chemical system. The aim of the project was to develop a third strategy based only on the density topology's knowledge and its properties through the NCI methodology (E. R. Johnson, S. Keinan, P. Mori-Sánchez, J. Contreras-Garciá, A. J. Cohen, W. Yang, J. Am. Chem. Soc., 2010, 132 (18), 6498-6506). Accordingly to the achieved results, the methodology will be integrated in a molecular docking software : AlgoGen (C. Barberot, J. C. Boisson, S. Gérard, H. Khartabil, E. Thiriot, G. Monard, E. Hénon, Comput. Theor. Chem., 2014, 1028, 7-18).

Molecular viewing and reaction interpretations using Visual Molecular Dynamics and other software such as PMV, Gabedit, KistHelp, Molden etc... Synthesis of new drug.