Molecular Simulations Minimally Restrained by Experimental Data

J. Chem. Phys. 150, 154121 (2019)

Authors: H. Xu

One popular approach to incorporating experimental data into molecular simulations is to restrain the ensemble average of observables to their experimental values. Here, I derive equations for the equilibrium distributions generated by restrained ensemble simulations and the corresponding expected values of observables. My results suggest a method to restrain simulations so that they generate distributions that are minimally perturbed from the unbiased distributions while reproducing the experimental values of the observables within their measurement uncertainties.

The Journal of Chemical Physics