Advanced Computer Simulation Methods for Predictive Molecular Modeling
1/1/14 - 12/31/17
Person photo Prof Alexander Lyubartsev
Department of Materials and Environmental Chemistry

Description:
The general objective of this research project is development of new computer simulation methods and techniques having primary application area in biomolecular and nanomaterials modeling. The new methodologies, based on the fundamental physical principles and theory, will enhance the predictive character of computer simulations moving us to the state when computer modeling will be used as a guide in the development of new compounds and materials with desirable properties.

The specific aims of the project are the following:
1) Development of polarizable force fields for atomistic simulations of biomolecules with emphasis on lipid bilayers and proteins, including cases of their contact with inorganic materials and nanoparticles
2) Development of the multiscale modeling methodology, in order to link simulations on different length- and time- scale.
3) Development of advanced simulation method based on the concept of generalized ensembles in order to address problems when standard simulation techniques face difficulties or inapplicable.
4) Application of the developed methods to a number of problems of biomolecular and material science: modeling of small molecules, polypeptides and proteins in lipid bilayers; interaction of nanoparticles with lipid membranes; folding of DNA in chromatin; selfassembly of nanoparticles from solution.

  
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Materials and Environmental Chemistry