Enhanced sampling and free energy calculations in molecular simulations

ARRAR, MEHRNOOSH

Seminario; School of Nano Science Colloquia; 2017

INSTITUTE  FOR  RESEARCH  IN  FUNDAMENTAL SCIENCES

Atomistic resolution in molecular dynamics simulations limits simulation timescales to the ns- or s regime, often too short for processes of chemical or biological relevance, such as self-assembly or conformational changes in proteins. Accelerated molecular dynamics is a Hamiltonian-modifying technique aimed at enhancing sampling of phase space without losing equilibrium statistical information of the thermodynamic ensemble of interest. Here we will introduce this method and discuss its use in alchemical free energy calculations that would be otherwise difficult to converge.