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The last 5 uploaded publications
Solvent effects on the barrier to isomerization for a tertiary amide from ab initio and Monte Carlo calculations
Erin M. Duffy, Daniel L. Severance, William L. Jorgensen (1992). Solvent effects on the barrier to isomerization for a tertiary amide from ab initio and Monte Carlo calculations. Journal of the American Chemical Society, 114(19), pp. 7535-7542, DOI: 10.1021/ja00045a029.
Article404 days agoPrediction of drug solubility from structure
William L. Jorgensen, Erin M. Duffy (2002). Prediction of drug solubility from structure. Advanced Drug Delivery Reviews, 54(3), pp. 355-366, DOI: 10.1016/s0169-409x(02)00008-x.
Article404 days agoPrediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water
Erin M. Duffy, William L. Jorgensen (2000). Prediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water. Journal of the American Chemical Society, 122(12), pp. 2878-2888, DOI: 10.1021/ja993663t.
Article404 days agoPrediction of drug solubility from Monte Carlo simulations
William L. Jorgensen, Erin M. Duffy (2000). Prediction of drug solubility from Monte Carlo simulations. Bioorganic & Medicinal Chemistry Letters, 10(11), pp. 1155-1158, DOI: 10.1016/s0960-894x(00)00172-4.
Article404 days agoFree Energies of Hydration and Pure Liquid Properties of Hydrocarbons from the OPLS All-Atom Model
George A. Kaminski, Erin M. Duffy, Tooru Matsui, William L. Jorgensen (1994). Free Energies of Hydration and Pure Liquid Properties of Hydrocarbons from the OPLS All-Atom Model. The Journal of Physical Chemistry, 98(49), pp. 13077-13082, DOI: 10.1021/j100100a043.
Article404 days ago