Accurate Computation and Efficient Exploration of High Dimensional Free Energy Landscapes of Chemical Reactions

Exploration and computation of free energy surfaces of chemical reactions are pivotal to computationally predict reaction mechanisms, reaction pathways, and kinetics. Computing free energy surfaces of complex reactions, especially in soft matter system, requires advanced molecular dynamics (MD) simulation techniques. Although, tremendous progress has been made in the recent years in this direction, several limitations are yet to be addressed to make the computations efficient and more accurate.

Subscribe to Auditorium