Molecular Dynamics Seminars 2012 - Francesco Rao: "Rethinking molecular kinetics"

Molecular Dynamics Seminars 2012

is initiated by Institute of Physics, University of Freiburg and FRIAS.

For further information:

• Prof. G. Stock
• Dr. F. Rao
• twitter.com/cphys12

Francesco Rao: Rethinking molecular kinetics

Molecular conformational changes are conventionally studied in terms of a suitable chosen reaction coordinate, disentangling the reactant, the product and the barrier between them. In most real cases however, it is difficult to choose such a coordinate because the relevant degrees of freedom are a priori unknown. Recently, a new arsenal of tools has emerged as possible candidates to better characterize these problems, of which the formation and breaking of hydrogen bonds in water represents a prototypical example. We found that the fluctuations of inter-atomic distances take implicitly into account of the environment, paving the way for an unbiased, quantitative description of the molecular dynamics.