9-13 July 2012
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=11&confId=14"><font color=#ff0000>SAIP2012 PROCEEDINGS AVAILABLE</font></a>

On the calculation of solvation free energy from Kirkwood-Buff integrals: A large scale molecular dynamics study

13 Jul 2012, 11:00
IT 4-4

IT 4-4

Oral Presentation Track A - Division for Condensed Matter Physics and Materials Biophysics


Mr Wynand Dednam (Department of Physics, University of South Africa)

Abstract content <br> &nbsp; (Max 300 words)

Solvation of (bio)molecules in water is severely affected by the presence of cosolvent within the hydration shell of the solute structure. Furthermore, since solute molecules can range from small molecules, such as methane, to a large protein structure, it is imperative to understand the detailed structure-function relationship on the microscopic level. In this context, Kirkwood-Buff (KB) theory, which connects the microscopic pair-wise molecular distributions to global thermodynamic properties, provides a widely accepted framework. In this talk, we present a molecular dynamics simulation approach to calculate the solvation free energies within the framework of KB theory of solutions. As initial test cases, we study the solvation of methane, ethanol, and propanol in aqueous methanol mixtures. Our results are in good agreement with the existing experimental data. The approach presented here can also be used to study conformational transitions of large (bio)macromolecules.

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Main supervisor (name and email)<br>and his / her institution

Prof. A.E. Botha, bothaae@unisa.ac.za, University of South Africa

Primary author

Mr Wynand Dednam (Department of Physics, University of South Africa)


Prof. Andre Botha (Department of Physics, University of South Africa) Dr Debashish Mukherji (Max-Planck Institute for Polymer Research)

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