Évariste

Give the paper a read and let us know what you think! We’re excited for others to see this work, and hope you can incorporate these methods in to your own MX workflows. I want to thank @fraser_lab and @davidlmobley and everyone else involved for being such amazing collaborators

We hope this paper shows the power of MD simulations of protein crystals in conjunction with crystallographic data. The structures refined using our methods are in better agreement with the data, have more waters, and we believe provide more insight into the biology.

New paper out today in @ActaCrystD, with @fraser_lab @davidlmobley and others! In this work, we developed methods for using molecular-dynamics simulations of protein crystals to improve macromolecular crystallographic (MX) modeling and refinement, and interpretation of MX data