Welcome to our new webpage ! Our researches focus on the physical chemistry taking place in complex biological and bio-inspired strcutures like proteins, DNA, hemes…. More specifically we are contributing to the understanding of electron and proton transfers on ground or excited states… Toward this end we develop advanced computational approaches, often based on Density Functional Theory with the objective of simulating the complexity of biomolecules as realistically as possible. We work in tight collaboration with experimental teams. Currently we are espcially interested in ultrafat photoinduced electron transfers in cryptochromes and photolyases, in electron transfers in multidomain hemoproteins. and in the development of Real-Time Time-Dependent-DFT for simulating radiation induced damages to molecules (see Research pages).
Do not hesitate to contact me (Aurélien de la Lande), if you are interested in our work or if you wish to join the team for example for an internship, a doctoral or a post-doctoral stay.
We are part of the "Theory and Simulation" division of the Laboratoire de Chimie Physique, which is a joint research unit between CNRS and University Paris Sud. Our laboratory also belongs to University Paris-Saclay.
The 2019 deMon developers Workshop will take place on the French Riviera in May 2019 (26-30) at Fréjus. Go to the Workshop website for more information.
|Interested in theories of electron transfers in biology ? Read our latest book chapter : Electron Transfer Reactions in Enzymes: Seven Things that Might Break Down in Vanilla Marcus Theory and How to Fix Them if They Do. Our chapter covers the early developments of electron transfer theory in solution and its' it adaption to proteins. We illustrate the strength of computational approaches to probe the notions of electron tunneling pathways or evaluate reorganization energies and redox potentials. We also review the most recent developments on non-ergodic effetcs, on quantum interferences among ET pathways and the competitions between coherent and incoherent transfers mechanisms. You can find a copy of on google.books there.|