What's new at CUP V?

OpenEye's mantra has always been that shape and electrostatics are crucial. CUP V will see many advances in elements of both:

• We have expanded from shape only comparisons to the comparison of electrostatic fields with compelling results.
• We have highly compressed electrostatic field storage suitable for databases.
• We have accurate atomic charge assignment, and pKa and tautomer state enumeration.
• We have advanced force-field implementations that provide reliable energies (with and without solvent) of molecules alone and in the active site of proteins.
• We have begun to be expanded our approaches to proteins to include charging, pKa, structure optimization, and characterization of active site shape and electrostatics.
• We have largely rewritten our visualization tools, and we have depiction and IUPAC offerings that will enhance most of our tools.

Also at CUP V, our academic and industrial users will give talks on an array of important topics, including

• proper parameterization of Poisson-Boltzmann theory,
• the application of Poisson-Boltzmann to docking,
• the electrostatics of proteins,
• the protein flexibility problem,
• the application of shape as a molecular property through shape 'fingerprints',
• extracting information from shape and electrostatic similarity,
• the utility of docking and long-timescale molecular mechanics.

We expect you will find this program as interesting as we do and look forward to seeing you there!

-Anthony Nicholls