title: Computational chemistry in 25 years.
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.
authors.affiliation: Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, CA, USA. rabagyan@ucsd.edu
authors.forename: Ruben
authors.initials: R
authors.lastname: Abagyan
mesh_terms: D002352:Carrier Proteins; D003201:Computers / Q000639:trends*; D019992:Databases as Topic / Q000639:trends; D055808:Drug Discovery / Q000639:trends*; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation / Q000639:trends*; D015394:Molecular Structure
chemical_list: D002352:Carrier Proteins; D008024:Ligands