Given a reaction coordinate ( energy diagram ), the rate determining step can be determined by taking the largest energy difference between any starting material or intermediate on the diagram and any transition state that comes after it.
42.
Any critical points in this space of degeneracy are characterised as minima, transition states or higher-order saddle points and can be connected to each other through the analogue of an intrinsic reaction coordinate in the seam.
43.
The fraction of native contacts reproduced in a particular structure is often used as a reaction coordinate for measuring the deviation from the native state of structures produced during molecular dynamics simulations or in benchmarks of protein structure prediction methods.
44.
When using transition-state theory to estimate a chemical reaction rate, the dividing surface is taken to be a surface that intersects a first-order saddle point and is also perpendicular to the reaction coordinate in all other dimensions.
45.
The reaction coordinate describes the minimum energy path from the reactants to the products, and the points of this coordinate are combinations of distances and angles between and in the reactants in the course of the formation and / or cleavage of bonds.
46.
The "'structure-correlation principle "'states that " structural changes that occur along the reaction coordinate can reveal themselves in the ground state as deviations of bond distances and angles from normal values along the reaction coordinate ".
47.
The "'structure-correlation principle "'states that " structural changes that occur along the reaction coordinate can reveal themselves in the ground state as deviations of bond distances and angles from normal values along the reaction coordinate ".
48.
Computational studies predict that the mechanical force, resulting from friction of the polymers, induces bond lengthening along the reaction coordinate of the conrotatory mechanism in the anti-bisubstituted-cyclobutene, and along the reaction coordinate of the disrotatory mechanism in the syn-bisubstituted-cyclobutene.
49.
Computational studies predict that the mechanical force, resulting from friction of the polymers, induces bond lengthening along the reaction coordinate of the conrotatory mechanism in the anti-bisubstituted-cyclobutene, and along the reaction coordinate of the disrotatory mechanism in the syn-bisubstituted-cyclobutene.
50.
Fig . 3 Energy diagram for Electron Transfer including inner and outer sphere reorganization and electronic coupling : The vertical axis is the free energy, and the horizontal axis is the " reaction coordinate " a simplified axis representing the motion of all the atomic nuclei ( inclusive solvent reorganization)
