## Abstract The ability of the GROMOS96 force field to reproduce partition constants between water and two less polar solvents (cyclohexane and chloroform) for analogs of 18 of the 20 naturally occurring amino acids has been investigated. The estimations of the solvation free energies in water, in
Solvation free energies of amino acid side chain analogs for common molecular mechanics water models
โ Scribed by Shirts, Michael R.; Pande, Vijay S.
- Book ID
- 111980281
- Publisher
- American Institute of Physics
- Year
- 2005
- Tongue
- English
- Weight
- 386 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0021-9606
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๐ SIMILAR VOLUMES
## 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, PoissonโBoltzmann (PB), and linear response approximation (LRA)
## Abstract Solvation of 13 neutral amino acid side chain analogs at waterโvapor interface was studied by computing high precision free energy profiles of the molecules across the interface using molecular dynamics (MD) simulations. The SPC water model (Berendsen, H. J. C., Postma, J. P. M., van Gu
## Abstract We calculated the free energy of solvation of the neutral analogs of 18 amino acid sideโchains (not including glycine and proline) using the OPLS allโatom force field in TIP4P water, SPC water, and cyclohexane by molecular dynamics simulation and thermodynamic integration. The average u