Anthony Nicholls (of OpenEye scientific software, Cambridge, MA) recently gave a critical talk on the usage and reporting of Molecular Dynamics simulations. Luckily Ash from The Curious Wavefunction was there to beautifully summarize the main points. I urge you to head over and read the full summary. Below are the main headlines.
- MD is not a useless technique but it’s not held up to the same standards as other techniques, and therefore its true utility is at best unknown
- MD can accomplish in days what other techniques can achieve in seconds or hours
- MD can look and feel “real” and seductive
- Using jargon, movies and the illusion of reality, MD oversells itself to the public and to journals