Gunsteren, Wilfred F. van
Geerke, Daan P.
Computation based on molecular models is playing an increasingly important role in biology, biological chemistry and biophysics. Since only a very limited number of properties of biomolecular systems is actually accessible to measurement by experimental means, computer simulation can complement experiment by providing not only averages, but also distributions and time series of any definable quantity, e.g. conformational distributions or interactions between parts of systems. Present day biomolecular simulation is limited in its application by four main problems: (i) the force field problem, (ii) the search (sampling) problem, (iii) the Ensemble (sampling) problem, and (iv) the experimental problem. Some of these problems are illustrated by examples. Challenges to more accurate biomolecular simulation are sketched Show more
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Journal / seriesAnnual Report of the CSE Computational Science and Engineering
PublisherETH, CSE, Computational Science and Engineering
Organisational unit03304 - Van Gunsteren, Wilfred F. (emeritus)
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