Hi everyone. I have a slightly off topic question I hope someone can help with.
I have a structure of a wild type domain, which binds metal ions. Certain mutations in chelating residues cause changes in the apparent affinity for said metal ions. As I have (so far) failed to crystallise the mutant, I would like to do some molecular dynamics in a water box, (with afore mentioned mutations) to get a handle on the origin of the change in metal ion affinity. Does anyone know of a suitable package which: a) is open source, or basically free to academics b) allows inclusion of metal ions c) gives an understandable and interpretable output, in terms of changes in energy, etc. d) Preferably runs on mac, (although I do have access to linux as well.) Am I asking for the moon on a stick? Looking forward to your responses. Regards, Dave -- ============================ David C. Briggs PhD Father & Crystallographer http://www.dbriggs.talktalk.net AIM ID: dbassophile ============================
