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JSM-Seminar: Computing dynamic properties of macromolecules and nanoparticles in dilute solution: new tools and applications of a classical problem

José Garcia de la Torre, Universidad de Murcia, Spain (ICS-3)

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24.Nov.2011 11:00
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Lecture Hall PGI/ICS

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Abstract:

Hydrodynamic coefficients and other dilute-solution properties have been, traditionally, primary sources of information on the structure and dynamics of macromolecules and colloidal particles. The need for fine structural details in molecular biology has motivated theoretical and computational advances, enabling the prediction of properties for complex models, and a similar trend is recently noticed in nanotechnology.  Furthermore, the paradigm that linked a rigid, well-defined shape of biomacromolecules to their function is now yielding importance to the effects arising from flexibility (disorder). The Group of Physical Chemistry of Macromolecules at the University of Murcia has been engaged in the development of theory, modelling and computational procedures that would allow the calculation of dilute-solution properties of rigid and flexible macromolecules and other bio/nano-particles, with the ultimate goal of elucidating or validating their structure. While we attempted to solve specific problems, we tried to devise quite general solutions, with emphasis on the methodologies. Thus, we have devised computational tools (which are of public domain) which, along with illustrative applications, will be described in this talk.



 

 

 

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