Abstract
We give a personal overview of the major problems in carrying out accurate and predictive computer simulations on biological macromolecules. The grand challenges include: (1) finding the collection of lowest energy minima including the global minimum for systems of many degrees of freedom; (2) accurately evaluating the energy for a large collection of reacting atoms in the presence of thousands of “classical” non-reacting atoms; and (3) calculating the free energies for important processes.
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