Computational chemistry in 25 years

Here we are making some predictions based on three methods: a straightforward extrapolations of the existing trends; a self-fulfilling prophecy; and picking some current grievances and predicting that they will be addressed or solved. We predict the growth of multicore computing and dramatic growth of data, as well as the improvements in force fields and sampling methods. We also predict that effects of therapeutic and environmental molecules on human body, as well as complex natural chemical signalling will be understood in terms of three dimensional models of their binding to specific pockets.

The author had a pleasure to work and talk about some of these matters with several inspired individuals including but not limited to Max Totrov, Eugene Raush, Irina Kufareva, Andrew Bordner, Brian Marsden, Pete Myers and Bruce Blumberg.

Authors and Affiliations

1. Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, CA, USA

   Ruben Abagyan

Corresponding author

Correspondence to Ruben Abagyan.

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