Conjugate Peak Refinement : an algorithm for finding reaction paths and accurate transition states in systems with many degrees of freedom.

S. Fischer & M. Karplus

Chemical Physics Letters 194, 252-261 (1992).

An 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.