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
A general formalism for the calculation of free energies of inhomogeneous dielectric and electrolytic systems
β Scribed by D.J Mitchell; P Richmond
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 584 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0021-9797
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