𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Hydration Free Energies of Amino Acids: Why Side Chain Analog Data Are Not Enough

✍ Scribed by König, Gerhard; Boresch, Stefan

Book ID
120388845
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
168 KB
Volume
113
Category
Article
ISSN
0022-3654

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Calculation of the free energy of solvat
Calculation of the free energy of solvation for neutral analogs of amino acid side chains
✍ Alessandra Villa; Alan E. Mark 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 102 KB 👁 1 views

## 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

Free energy profiles of amino acid side
Free energy profiles of amino acid side chain analogs near water-vapor interface obtained via MD simulations
✍ Alexey K. Shaytan; Victor A. Ivanov; Konstantin V. Shaitan; Alexei R. Khokhlov 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 822 KB

## Abstract Solvation of 13 neutral amino acid side chain analogs at water–vapor 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

Electrostatic solvation free energy of a
Electrostatic solvation free energy of amino acid side chain analogs: Implications for the validity of electrostatic linear response in water
✍ Bin Lin; B. Montgomery Pettitt 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 303 KB 👁 1 views

## 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)