Valerio Rizzi
 (IIT, Istituto Italiano di Tecnologia, Genova, Italy)

Computers are routinely used to study matter at the atomistic level with methods such as molecular dynamics. However, the typical timescale that simulations can access is critically limited by the fact that atomic motion unfolds in femtoseconds. Enhanced sampling approaches were introduced to address this timescale problem. Such techniques accelerate a system’s dynamics along carefully chosen collective variables, facilitating the crossing of the kinetic barriers underlying rare events. In this talk we will discuss techniques that we have recently developed to perform enhanced sampling (On-the-fly probability enhanced sampling, OPES) and to craft CVs (Deep-LDA). We will show how these approaches allow us to overcome some of the limitations present in the field and we will show their application to a number of problems, including crystallization, ligand binding and the autoionization of water.

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