By Alexander Whiteside2020-03-04T14:31:00
Source: © Stefan Grimme/University of Bonn
Quantum chemical calculations drive program that quickly and easily builds up plausible ensembles of molecular conformers
A new program has been developed to suggest the conformations adopted by molecules as they fold and pivot. The program combines a high degree of automation, modest computational demands and broad chemical flexibility, and has already been adopted successfully by experimental and theoretical chemists.
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