Solvation free energy of light alkanes in polar and amphiphilic environments

  • Sunil Pokharel Central Department of Physics, Tribhuvan University, Kirtipur
  • Shyam Prakash Khanal Central Department of Physics, Tribhuvan University, Kirtipur
  • N P Adhikari Central Department of Physics, Tribhuvan University, Kirtipur
Keywords: Alkane, Free Energy, Molecular dynamics, BAR

Abstract

Computer simulations of molecular models are powerful technique that have improved the under- standing of many biochemical phenomena. The method is frequently applied to study the motions of biological macromolecules such as protein and nucleic acids, which can be useful for interpreting the results of certain biophysical experiments. In this work, we have estimated the solvation free energy for light alkane (methane, ethane, propane and n-butane) dissolved in water and methanol respectively over a broad range of temperatures, from 275 K to 375 K, using molecular dynamics simulations. The alkane (methane, ethane, propane and n-butane), and methanol molecules are described by the OPLS-AA (Optimized Potentials for Liquid Simulations-All Atom) potential, while water is modeled by TIP3P (Transferable Intermolecular Potential with 3-Points) model. We have used the free energy perturbation method (Bennett Acceptance Ratio (BAR) method) for the calculation of free energy of solvation. The estimated values of solvation free energy of alkane in the corresponding solvents agree well with the available experimental data.

BIBECHANA 16 (2019) 91-104

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Abstract
2004
PDF
307
Published
2018-11-22
How to Cite
Pokharel, S., Khanal, S., & Adhikari, N. (2018). Solvation free energy of light alkanes in polar and amphiphilic environments. BIBECHANA, 16, 92-105. https://doi.org/10.3126/bibechana.v16i0.21136
Section
Research Article