Yutaka Maruyama

Accurate AtomicDecomposition Method in 3D-RISM Theoryvia Multi-Input Linear Correction: Application to the Protein HydrophobicCore

Abstract Solvation free energy (SFE) is a fundamental thermodynamic quantity governing biomolecular processes in solution. Although the atomic decomposition method derived from the Kirkwood charging formula enables site-resolved evaluation of SFE contributions, its application wi...