We derive a formulation for evaluating (time-resolved) x-ray scattering signals of solvated chemical systems, based on pairwise radial distribution functions, with the aim of this formulation to accompany molecular dynamics simulations. The derivation is described in detail to eliminate any possible ambiguities, and the result includes a modification to the atom-type formulation which to our knowledge is previously unaccounted for. The formulation is numerically implemented and validated.
No takes yet. Share an insight, caveat, or question.
Dohn et al. (2015) studied this question.
Synapse has enriched 3 closely related papers on similar clinical questions. Consider them for comparative context: