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Calculation of the “absolute” free energy of a β-hairpin in an all-atom force field

✍ Scribed by Klenin, Konstantin V.; Wenzel, Wolfgang

Book ID
120711461
Publisher
American Institute of Physics
Year
2013
Tongue
English
Weight
503 KB
Volume
139
Category
Article
ISSN
0021-9606

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## Abstract We calculated the free energy of solvation of the neutral analogs of 18 amino acid side‐chains (not including glycine and proline) using the OPLS all‐atom force field in TIP4P water, SPC water, and cyclohexane by molecular dynamics simulation and thermodynamic integration. The average u