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Summary: PERSPECTIVE
Computational chemistry in 25 years
Ruben Abagyan
Received: 18 November 2011 / Accepted: 5 December 2011 / Published online: 13 December 2011
Ó Springer Science+Business Media B.V. 2011
Abstract 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.
Keywords Computational chemistry Á Structure
prediction Á Force field Á Drug discovery Á Ligand docking Á
Green chemistry
Predicting future is a lot of fun. No responsibility and a
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