protoms ELBAlipids gcmc replica_exchange digital_filtering

Research Project : Javier Caceres Delpiano

Optimisation of coarse-grained force fields

Coarse-grained (CG) simulations, at the moment, represent one of the most important approximations for the construction and simulation of larger systems. By subsuming groups of atoms into single interaction sites, much faster calculations can be realised. However, a disadvantage of CG models is the loss of accuracy associated with reducing the number of interacting particles. Moreover, coarse-grained smoothens out the energy landscape compared to classical atomistic models, diminishing the energy barriers between different events and avoiding energy minima traps. This can greatly affect dynamic events, such as conformational changes.
My work focuses on the derivation of new force field parameters using theoretical and/or experimental information as reference. Experimental information, such as condensed-phase properties of water, and theoretical data as atomistic hydration free energies have been used to derive new parameters, with the main idea to improve actual coarse-grained force fields for the reproduction of conformational changes in proteins.

The project is funded by CONICYT (BECAS CHILE).

School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ.