Can I read Prediction of Partition Coefficients and Infinite Dilution Activity Coefficients of 1-Ethylpropylamine and 3-Methyl-1-pentanol Using Force Field Methods on EtoBox?

Prediction of Partition Coefficients and Infinite Dilution Activity Coefficients of 1-Ethylpropylamine and 3-Methyl-1-pentanol Using Force Field Methods by Yang Liu; Xiaofeng Li; Ling Wang; Huai Sun is a Engineering article available to read on EtoBox.

What is Prediction of Partition Coefficients and Infinite Dilution Activity Coefficients of 1-Ethylpropylamine and 3-Methyl-1-pentanol Using Force Field Methods about?

The octanol-water partition coefficients (K o/w ) and infinite-dilution activity coefficients ( ∞ ) of 1ethylpropylamine and 3-methyl-1-pentanol were predicted based on free energy calculations. The multi-configuration thermodynamic integration (TI) method was applied with molecular dynamics simulations to calculate free energy changes. With optimized simulation options and force field parameters the calculated free energy changes were highly precise (uncertainties <0.52 kJ/mol) and accurate (deviations <2.7 kJ/mol from the experimental data). Although this accuracy level is comparable with the best reported in the literature, it was still too low to yield accurate predictions of K o/w and ∞ coefficients. Nevertheless, the predictions were close to those obtained using general QSPR methods.

Who reads Prediction of Partition Coefficients and Infinite Dilution Activity Coefficients of 1-Ethylpropylamine and 3-Methyl-1-pentanol Using Force Field Methods?

Author

Yang Liu; Xiaofeng Li; Ling Wang; Huai Sun

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0378-3812)

Published

2009

Language

EN

Field

Engineering (Physical Sciences)