S. Fischer & M. Karplus
Chemical Physics Letters 194, 252-261 (1992).
algorithm is presented for determining multi dimensional reaction coordinates
between two known conformers. Only the energy function and its gradient
are required. The resulting paths follow the adiabatic energy valleys and
have energy maxima that are true saddle?points, which can be multiple along
each path. The method is suitable for the study of complex isomerization
reactions, including allosteric transitions in proteins and more general
conformational changes of macromolecules.