Calculating structures

Hitoshi Goto of Toyohashi University of Technology and colleagues have developed a high-performance molecular simulation tool to study molecular conformations with a view to improving drug design and the development of agrochemicals. The system, CONFLEX, together with its graphical user interface BARISTA, enables researchers to visualize the possible spatial arrangements of atoms in a molecule and then home in on the energetically stable conformations. The same algorithms can be used to study polymorphisms in a crystalline material. Developing these algorithms is very complex and time consuming, says Goto. In fact, I've been working on them for over a decade.