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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.
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.