A faster force field, no loss in accuracy.
How readily a molecule dissolves in water versus an oily, nonpolar liquid affects where it ends up in the body — and how tightly a drug can bind its target. A new study computes these free energies of solvation for 101 organic molecules in both cyclohexane and water using Monte Carlo free-energy perturbation. The finding: the simpler united-atom OPLS model reproduces experiment just as accurately as the all-atom model (mean error ~0.5 kcal/mol), while running 5–10× faster.
Alkane conformer energies.
Put the 2026 united-atom OPLS model to work: enter an alkane — a chain, a branched skeleton, or a ring — and get the energy of every distinct conformer, from chair vs. twist-boat to anti vs. gauche.
Fifty years of service, celebrated in Rome.
Decoding Chemical Reactions: Celebrating Bill Jorgensen’s Half-Century of Service brought colleagues, collaborators and former students to the Temple University Rome Campus on 26–27 September 2025 — two days of talks spanning the field his work helped create.
ACS Arthur C. Cope Award
Congratulations to Professor Jorgensen on being awarded the 2024 ACS Arthur C. Cope Award!
“To recognize outstanding achievement in the field of organic chemistry, the significance of which has become apparent within the five years preceding the year in which the award will be presented.”
Read the announcement from the American Chemical Society and from Yale News.
