Comparative study of 3D-RISM theory and molecular dynamics calculations for the free-energy landscape of a hydrated dipeptide

Abstract

In the present study, the free-energy landscape of a hydrated alanine dipeptide has been studied by the 3D-RISM theory. We calculate the hydration free energy as a function of dihedral angles and using both the 3D-RISM theory and the umbrella sampling method. The 3D-RISM results are found to be in good agreement with those by the umbrella sampling calculations, demonstrating the reliability of the integral equation theory applied to bimolecular systems.

Keywords:

• 3D-RISM integral equation theory
• free energy
• alanine dipeptide
• dihedral angles
• umbrella sampling

Notes

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was partially supported by the Grant-in-Aid for Scientific Research (C) [grant number 26560084] from the Japan Society for the Promotion of Science; Kanazawa University SAKIGAKE Project.