Norio Yoshida

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...

A Gradient-CorrectedPolarizable Continuum Model forImproved Reaction Fields at the SCF Level

Abstract We propose an improved model, termed the gradient-corrected PCM (GCPCM), for improving the energy accuracy of the polarizable continuum model (PCM). Our previous study revealed deficiencies of PCM in describing the reaction field, i.e., the electrostatic potential genera...