(1) where 𝜙 𝑖𝑗𝑘𝑙 is either a dihedral angle measuring torsions around the central jk bond or an improper dihedral angle measuring out of plane distortions, see Fig. . MB-SMD implementation details, as well as statistical characterizations of deformed molecules, are available in Sections S1 and S2 of the supplementary information. We apply torsional and out-of-plane deformations in independent simulations for a variety of values for the spring constant (𝐾) and target angle (𝜙 𝑜 ) to parametrically study the effects of each deformation on reaction kinetics and first step pathways. These potentials will balance with the internal energy expression of the system of interest and will result in equilibrium configurations than can be controlled via the external potential's spring constant and target angle, as shown in S3.