Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes

Free energies of hydration from thermody

Free energies of hydration from thermodynamic integration: Comparison of molecular mechanics force fields and evaluation of calculation accuracy

✍ Helms, Volkhard; Wade, Rebecca C. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 283 KB 👁 3 views

Four commonly used molecular mechanics force fields, CHARMM22, OPLS, CVFF, and GROMOS87, are compared for their ability to reproduce experimental Ž . Ž . free energies of hydration ⌬G from molecular dynamics MD simulations hydr for a set of small nonpolar and polar organic molecules: propane, cyclop