Grant: Discovery Grants Program - Individual

Our research is in the broad field computational molecular dynamics. One of the great challenges of theoretical chemistry is the study of quantum dynamics in systems containing a large number of atoms such as condensed phases, clusters, nano-structures and bio-molecules. The full solution of the time-dependent SchrËdinger equation is however not feasible for these many-body problems. One therefore has to resort to judicious approximations and models in order to gain insight into the quantum nature of the dynamics of such systems. The proposed research program encompasses various areas within the context of quantum molecular dynamics for systems of interest in physical chemistry and the development of computational methodologies for large systems constitutes a very important focus of our efforts. Computer simulations play an increasingly important role in the understanding of the structure and dynamics of physical systems and this role will certainly gain in importance in the future, as new methods, algorithms, theories and models are developed and refined. These and the tremendous advancements in the computational resources available to scientists now allow one to envisage simulations that seemed intractable in the recent past. In this vein, we plan to develop simulation methods needed for the investigation of the behaviour of molecular species embedded in superfluid helium, a fascinating state of matter. In this type of environment, some molecules undergo free rotation even though they are trapped in a condensed phase. Other molecules will form self-assemblies that are not observed otherwise. The simulation of the quantum dynamics of helium will also be of interest in order to characterize the superfluid medium itself. We are also involved in the development of semi-classical methods that allow the simulation of the dynamics of quantum systems using a lot of the tools of classical molecular dynamics simulations. Applications will include the study of hydrogen-bonded and protonated systems. For large systems such as protein-ligand complexes, we use classical simulations in order to answer questions regarding the nature of the interactions and the relative affinities of different ligands.