Conjugate peak refinement method

Using the conjugate peak refinement method, Fischer et al. [20a] calculated the reaction path of the motion of the biological water molecules. They also compared the computed transition state and activation energy to those in ice. Their calculation shows that the motion of the water molecules, buried in the proteins, involves exchange of two water hydrogen atoms and involves two successive rotations around orthogonal axes. 

The Conjugate Peak Refinement (CPR) method may be eonsidered as a dynamical version of the chain method, where points are added or removed based on a sequenee of maximizations along line segments and minimizations along the conjugate directions. 

An alternative means of calculating reaction pathways is employed in so-called global methods. These methods treat the entire path as a succession of points [71] which are found simultaneously. Methods of this type (for example the conjugate peak refinement algorithm [72], available in the TRAVEL module of CHARMM, which has the advantage of requiring only first derivatives of the energy) have been used to determine reaction paths in a number of proteins [4, 73]. 

Multi-structure interpolation methods chain, locally updated planes, self-penalty walk, conjugate peak refinement and nudged elastic band... 

Minimum energy paths and their TSs were calculated using the conjugate peak refinement (CPR) method [61] as implemented in the TREK module of CHARMM. 

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