A 3D-RISM integral equation study of a hydrated dipeptide

Abstract

In this study, thermodynamic and molecular properties of a hydrated alanine dipeptide have been studied by the three-dimensional reference interaction site method (3D-RISM) theory. The excess chemical potential regarding hydration is calculated as a function of the dihedral angles and . The calculated results are found to be in reasonable agreement with extended ensemble simulation results. Partial molar volume is also calculated for each major structural state of the dipeptide. Overall trend is well described by the 3D-RISM calculations in comparison with molecular simulation and other integral equation results.

Keywords::

• 3D-RISM integral equation theory
• alanine dipeptide
• dihedral angles

Acknowledgements

This work was partially supported by the Grant-in-Aid for Scientific Research (C) (No. 23550011) from the Japan Society for the Promotion of Science and by the Strategic Programs for Innovative Research (SPIRE), MEXT, and the Computational Materials Science Initiative (CMSI), Japan.

Notes

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