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Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field

✍ Scribed by Oliver Beckstein, Bogdan I. Iorga

Book ID: 113068318
Publisher: Springer Netherlands
Year: 2011
Tongue: English
Weight: 526 KB
Volume: 26
Category: Article
ISSN: 0920-654X
DOI: 10.1007/s10822-011-9527-9

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## Abstract The hydration free energies of amino acid side chains are an important determinant of processes that involve partitioning between different environments, including protein folding, protein complex formation, and protein–membrane interactions. Several recent papers have shown that calcul