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

TL;DR

This paper discusses the challenge of using molecular dynamics to accurately reproduce biological functions and thermodynamic variables that govern macroscopic biological processes.

Contribution

It highlights the importance of molecular dynamics in estimating thermodynamic variables relevant to biological functions and the potential of reduced models for complex systems.

Findings

Molecular dynamics can estimate thermodynamic variables.

Reduced models effectively describe complex biological functions.

Challenges remain in reproducing macroscopic biological behaviors.

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.