| Thursday 18 April 2024 | |
| 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 ... |