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

Abstract

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