Rapid Conformational Investigations of Organic Molecules

Abstract

The configurational hyperspace for some simple organic molecules has been investigated by potential energy contour tracing. This method, which offers an advantage over normal molecular dynamics by a factor in the hundreds to thousands, is ideally suited for rapidly checking whether the molecule is in a locally bound region of hyperspace. It can thus be used to check whether the molecule is in the vicinity of an energy minimum. In the case of alanine dipeptide, the method has revealed that the global minimum functions like an attractor for the hyperspace trajectory.