**Effect of configuration-dependent multi-body forces on interconversion
kinetics of a chiral tetramer model**

ND Petsev and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 155, 084105 (2021).

DOI: 10.1063/5.0060266

We describe a reformulation of the four-site molecular model for chiral
phenomena introduced by Latinwo et al. **"Molecular model for chirality
phenomena," J. Chem. Phys. 145, 154503 (2016)**. The reformulation
includes an additional eight-body force that arises from an explicit
configuration-dependent term in the potential energy function, resulting
in a coarse-grained energy-conserving force field for molecular dynamics
simulations of chirality phenomena. In this model, the coarse-grained
interaction energy between two tetramers depends on their respective
chiralities and is controlled by a parameter lambda, where lambda < 0
favors local configurations involving tetramers of opposite chirality
and lambda > 0 gives energetic preference to configurations involving
tetramers of the same chirality. We compute the autocorrelation function
for a quantitative chirality metric and demonstrate that the multi-body
force modifies the interconversion kinetics such that lambda not equal 0
increases the effective barrier for enantiomer inversion. Our
simulations reveal that for lambda > 0 and temperatures below a sharply
defined threshold value, this effect is dramatic, giving rise to
spontaneous chiral symmetry breaking and locking molecules into their
chiral identity. Published under an exclusive license by AIP Publishing.

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