New DirectionsCresset has many irons in the fire. Rob will no doubt fill you in.For me, the time has come to pull back from the strategics and let the young blood take the flack......but many new topics at Cresset Float My Boat... just three of which Ill mention; 1. Creating libraries of field templates 2. Peptides to non-peptides 3. XED Molecular Mechanics Of these, the development of the XEDFF will be my day job
The XED MMHow can we make use of the XED Molecular MechanicsCurrently;Embedded in all Field applicationsXEDEX - conformation collection over the biologically relevant rangeXEDMIN - using the force field for direct optimisation of small moleculesMy proposals;XEDPROT - Protein X-ray data correction and normalisation (GUI support) Using Optimised proteins for; XEDSITES - Finding active sites from stacks in conjunction with fields (GUI) XEDMTX - Plotting H-bond paths, highly sticky areas and ion pairs (GUI) XEDCRYS - Protein Crystallographic refinement (Command)
Cresset How can the XED Molecular Mechanics be improved 1. Splitting the optimiser into protocols suggested by YOU- the potential users 2. Extending parameters for P, B, N- & specific metals (for enzymes) 3. Fixing failures - Formyl-H, VinylO-X, Gauche effects (F & Cl) 4. Replacing the partial charge calculation with reliable semi-empirical QM Although I have otherThese are my day jobs…. interests to pursue... ...scientific of course!
Mostly Marks Slide It could be better There’s always more research to do
INDY But the future is in new products and projects both field-based and MM based And for that we have the loving hands of Rob and the boys and girls of Cresset AND YOU ... To offer products that everyone wants is life To offer products that nobody wants is death ..but Ill still be watching!