Computational Chemistry is now a well-established field with numerous significant successes to show for several decades of effort. Nonetheless, several challenges remain both from the computational/theoretical and experimental perspective. This talk will touch on several of these challenges and suggest ways in which to overcome them in the coming years. In particular, we will touch on biomolecular structure quality and the impact it has on computational efforts like drug design and we will touch on the establishment of error bounds in computational studies and how this affects the outcome of absolute versus relative energy computations. Based on these insights we will discuss what potential future directions for Computational Chemistry might have the most short-term impact.

Award Address (ACS Award for Computers in Chemical and Pharmaceutical Research Sponsored by ACS). Computational chemistry challenges

239th National Meeting (2010)

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