IPM Calendar 
Thursday 24 August 2017   Today  
Events for day: Thursday 17 August 2017    
           10:00 - 11:00     Special Seminar
Enhanced sampling and free energy calculations in molecular simulations

School
NANO SCIENCES

Enhanced sampling and free energy calculations in molecular simulations

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 d ...