There is much concern about the accuracy of freeenergy perturbation calculations. Here we have investigated the problem of ignoring the conformational variation of atomic charges by calculating the difference in the free energy of hydration between ethanol and propanol and comparing the results obta
The sensitivity of conformational free energies of the alanine dipeptide to atomic site charges
β Scribed by Haluk Resat; Peter V. Maye; Mihaly Mezei
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 1997
- Tongue
- English
- Weight
- 742 KB
- Volume
- 41
- Category
- Article
- ISSN
- 0006-3525
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β¦ Synopsis
D
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