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One of the important challenges facing high resolution molecular dynamicscalculations is to reproduce biological functions that occur in the macroscopicworld and involve macroscopic variables. Some of these functions can be welldescribed by reduced models, with few parameters, over a wide range ofconditions, even though the functions are complex. We are all eager to see howmolecular dynamics will accurately estimate the thermodynamic variables thatdefine and control so many macroscopic biological functions.

Understanding Life with Molecular Dynamics and Thermodynamics: Comment on Nature 451, 240-243 (2008)