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Rapid computational prediction of crystalline polymorphism
• The ability of an organic molecular solid to crystallize into different structures is
a phenomenon known as polymorphism.
• Polymorphism is an issue of major concern in the pharmaceutical industry. In
many drug compounds, some fraction of the crystal structures that can be
formed cause the drug to lose its therapeutic function. If these structures are
not known at the time of the drug’s release onto the market, they can turn up
unexpectedly in the manufacturing process with potentially serious
consequences.
• We have developed a computational
technique capable of rapidly identifying
these different crystalline forms. The
method supplements molecular dynamics
with an algorithm for smoothly evolving the
parameters of the crystalline unit cell (left
figure), thereby driving the molecules in the
unit cell from one crystal structure to
• T. –Q. Yu and M. E. Tuckerman,
another in a calculation that can be
Physical Review Letters, June, 2011
performed in just a few hours on a standard
desktop computer. The method also allows
the crystal structures to be ranked
according in terms of their thermodynamic
stability under a chosen set of external
conditions (right figure).
NEW YORK UNIVERSITY MRSEC