𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Accurate free energy perturbation calculation of the hydration free energies of Fe3+ and Fe2+

✍ Scribed by Urban, Joseph J.; Damewood, James R.


Book ID
120218209
Publisher
The Royal Society of Chemistry
Year
1990
Tongue
English
Weight
307 KB
Volume
22
Category
Article
ISSN
0022-4936

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Calculation of relative free energy diff
✍ Mark D. Erion; M. Rami Reddy πŸ“‚ Article πŸ“… 1995 πŸ› John Wiley and Sons 🌐 English βš– 838 KB

The relative free energy difference (AAGhyd) for the reversible addition of water to two unsaturated molecules is accurately computed using a combination of ab initio quantum mechanical calculations and free energy perturbation methods. Initial attempts to calculate the absolute hydration free energ

Free energies of hydration using restrai
✍ Henchman, Richard H.; Essex, Jonathan W. πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 205 KB πŸ‘ 1 views

To determine the reliability of the restrained electrostatic potential Ε½ . derived REPD charge method described in a companion article, the free energies of hydration of 22 simple organic molecules were calculated using free energy perturbations and linear response theory. Of the four charge sets ex