Simplification of Force fields

Main content

When simulating a biomolecule in aqueous solution, the bulk of the computing effort is spent on simulating water. Omitting the solvent degrees of freedom saves a factor of 10-50 in computer time. However, the mean force exerted by the solvent must be retained for a proper treatment of the solute. Various representations of the mean solvation force for biomolecules are investigated and tested. Another way to simplify a force field is to consider only a few degrees of freedom per group of atoms, e.g. an amino acid residue. Such a simplified coarse-grained force field is under development for water, co-solvents and lipids.

Major Algorithmic Contributions

  • A method for mixed fine-grained/coarse-grained simulation [06.28]

The references to publications are coded according to the IGC MD publication list (PDF, 959 KB).

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