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- 1) Development of
numerical schemes for the phase-space sampling and to
calculate chemical-physical properties via computer
simulations (molecular dynamics and Monte Carlo).
- 2) Theoretical aspects of nonequilibrium
thermodynamics.
- 3) Development of polarizable force fields for
computer simulations.
- 4) Molecular modeling of systems of biochemical and
biophysical interest. Dynamical and structural
properties of isolated molecules, molecular clusters and
condensed phase systems via molecular mechanics methods,
molecular dynamics simulations and ab initio
calculations.
5) Aspects regarding the correlation between properties
at the microscopic level and optical activity of
biomolecules and simple liquids, with special attention
to the development of models for the interpretation or
the prediction of optical spectra.
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