Solvation Energies of Amino Acid Side Chains and Backbone in a Family of Host−Guest Pentapeptides †
✍ Scribed by Wimley, William C.; Creamer, Trevor P.; White, Stephen H.
- Book ID
- 120465242
- Publisher
- American Chemical Society
- Year
- 1996
- Tongue
- English
- Weight
- 737 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0006-2960
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Although the conformations of two linked peptide units both with glycyl and alanyl residues have been extensively studied,'-$ no systematic investigation of the energies of conformations of two linked peptide units with side chains beyond the CB atom and a comparison with the available crystallograp
## Abstract Electrostatic free energies of solvation for 15 neutral amino acid side chain analogs are computed. We compare three methods of varying computational complexity and accuracy for three force fields: free energy simulations, Poisson‐Boltzmann (PB), and linear response approximation (LRA)