Recently developed integral equation methods for the evaluation of correlations of polar molecular solutes in polar solvent media have been solved for the alanine dipeptide in water. The results are compared with simulations of similar model systems. The use of the full molecular site-site correlations determined in this work can be used in approximate non-superposition theories for conformational populations in solution.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry