## 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
β¦ LIBER β¦
How accurate are the popular PCM/GB continuum solvation models for calculating the solvation energies of amino acid side-chain analogs?
β Scribed by Wen, Mingwei; Jiang, Jinliang; Wang, Zhi-Xiang; Wu, Chun
- Book ID
- 125341866
- Publisher
- Springer
- Year
- 2014
- Tongue
- English
- Weight
- 650 KB
- Volume
- 133
- Category
- Article
- ISSN
- 1432-2234
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## 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, PoissonβBoltzmann (PB), and linear response approximation (LRA)