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Predictive models and simulations in nano- and biomolecular mechanics: a multiscale approach

Objective

The predictive ability of current simulations of interesting systems in nano- and biomolecular mechanics is questionable due to (1) uncertainties in material behavior of continuum models, (2) severe limitations of atomistic simulations in the computationally accessible length and time scales in relation with the scales of scientific and technological interest, and (3) the limited understanding gained from terabytes of data produced in supercomputing platforms. These difficulties seriously undermine the credibility of computer simulations, as well as their real impact in scientific and technological endeavors. Examples include fundamental challenges in materials science (structure-property relations), molecular biology (sequence-structure-function of proteins), or product engineering (virtual testing for analysis, optimization, control). This proposal addresses three important topics in nano- and biomolecular mechanics, whose full understanding and technological exploitation require predictive models and simulations: (1) Mechanics of carbon nanotubes at engineering scales, (2) Mechanics of fluid membranes in eukaryotic cells and bio-inspired technologies and (3) Local-to-global conformational space exploration and free energy calculations for biomolecules. We follow a multiscale approach, which seeks to incorporate the net effect of the small-scale phenomena described by fundamental models of physics into the coarser (computable) scales at which the system or device operates. In addition to specific impact in these applications, the proposed research is expected to exemplify the potential of multiscale approaches towards predictive and quantitative science and technology, as well as contribute to the credibility and utility of large investments in supercomputing.

Field of science

  • /natural sciences/biological sciences/molecular biology
  • /natural sciences/biological sciences/biochemistry/biomolecules/proteins
  • /natural sciences/biological sciences/biochemistry/biomolecules
  • /natural sciences/physical sciences/astronomy/space exploration
  • /engineering and technology/mechanical engineering/manufacturing engineering/product engineering

Call for proposal

ERC-2009-StG
See other projects for this call

Funding Scheme

ERC-SG - ERC Starting Grant

Host institution

UNIVERSITAT POLITECNICA DE CATALUNYA
Address
Calle Jordi Girona 31
08034 Barcelona
Spain
Activity type
Higher or Secondary Education Establishments
EU contribution
€ 1 462 198
Principal investigator
Marino Arroyo (Dr.)
Administrative Contact
Mercè Torrellas (Mrs.)

Beneficiaries (1)

UNIVERSITAT POLITECNICA DE CATALUNYA
Spain
EU contribution
€ 1 462 198
Address
Calle Jordi Girona 31
08034 Barcelona
Activity type
Higher or Secondary Education Establishments
Principal investigator
Marino Arroyo (Dr.)
Administrative Contact
Mercè Torrellas (Mrs.)