I am back from the CUP X OpenEye conference in Santa Fe. Of all the conferences I go to, none is more intellectually stimulating, and very few have the same quality of food for thought. I have also not been to another conference where people grapple with such fundamental scientific problems; shape, electrostatics, statistics, dipole moments, force fields, tautomers. It's a treat for the brain, and it's just the shot of intellectual energy that I need to re-energize myself for doing and discussing science. Plus, I get to visit Santa Fe whose mountains can inspire even the most muddle-headed scientific thinker to come up with at least a few inspired ideas. As Linus Pauling said, first you need to have lots of ideas, then throw the bad ones away.
The cast of characters this year was delicious since they had invited keynote speakers from all nine previous CUPs back. You therefore got to hear about a smorgasbord of topics from folks like Barry Honig, Vijay Pande, Tack Kuntz, Ajay Jain, Paul Labute, Anthony Nicholls, Chris Bayly, Yvonne Martin and many more. The topics ranged all over the place, the humor flowed abundantly, but the focus was always on the basic science. In computational chemistry (or finance or physics or biology for that matter...) we build so many models, yet how many of them reflect true understanding of the underlying physical basis? Simply adding parameters can make a model fit the data, yet how many of us would be nonchalant about using it for new prediction? As von Neumann said, with enough parameters we can indeed fit elephants on a curve. Yet who knows if we would be able to fit all those wondrous creatures that currently exist only in our imagination?
Scientists at CUP X grappled with these issues with infinite concern and zeal. They asked questions like; Can we say we can predict if we can't even get the dipole moment right? Would force fields ever reach the golden standard? Can we predict which tautomer of a molecule will bind to a protein? Can we make quantitative calculations of thermodynamic quantities that we can compare to accurate quantities obtained from ITC data? How can we predict solvation energies? What biases do we have in modeling? Can we get rid of them? And then, how can we ensure only the most rigorous standards for the experimental data itself? As someone indicated, a PDB or CSD structure of a molecule that you see on a screen is not the data, it is only a model of the data. And finally, an eternal question; can quantum mechanics get us to heaven?
If you are any kind of chemist concerned about and connected with building models of chemical and biochemical reality, I would strongly urge you to attend the OpenEye conference, held every year in March in the Land of Enchantment. Registration is free, a few meals are provided, alcohol splashes around with abandon during the poster sessions, and the conference is usually in a nice downtown Santa Fe hotel (the elegant and spacious El Dorado in this case), deals for which are usually cheap if done early. I am going to be here, if possible, every single year that I can. Being here reminds me of a reviewer's assessment of Douglas Hofstadter's magnificent "Gödel, Escher, Bach": It is like having a first-class mental workout in one of the finest intellectual gyms around