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Center for Nonlinear Studies |
Molecular dynamics simulations have been used over the past years to provide a link between experimental data and theory. However, the main shortcoming of the approach is the limited phase space sampling, which ultimately leads to elusive molecular events. Recently, several methods have been developed to increase the energy landscape exploration.
One of these approaches is the use of coarse grained models, in which the degree of freedom of
several atoms are averaged in one single particle. Among several state of the art models, the Martini force field has been successfully applied to study bio-systems in colloidal state. This model in particular will be discussed, as well as its applications and limitations.
Host: Gnana Gnanakaran