My group and several others are developing methods for mapping protein surfaces, using mixed-solvent molecular dynamics simulations. As a budding area, the protocols are not standardized, and there are are many details that have not been properly established. Many of the choices in the way a system is setup will dictate the limitations. Here, I address proper comparisons to experimental data and various caveats/limitations imposed by the mixed-solvent boxes themselves.

Protein flexibility and ligand binding: Understanding the limitations of mapping protein surfaces

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.