Computational chemistry in 25 years

作者：Abagyan Ruben^*

来源：Journal of Computer-Aided Molecular Design, 2012, 26(1): 9-10.

DOI：10.1007/s10822-011-9516-z

• Computational chemistry
• Structure prediction
• Force field
• Drug discovery
• Ligand docking
• Green chemistry

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.

• 出版日期2012-1