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Updated: Jun 21, 2025

Study of Protein Dynamics via Neutron Spin Echo Spectroscopy
Published on: April 13, 2022
Spin-Spin Coupling Constant Based on Reference Interaction Site Model Self-Consistent Field with Constrained Spatial
Kosuke Imamura1, Daisuke Yokogawa2, Hirofumi Sato1,3
1Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan.
Abstract:
A method for computing spin-spin coupling constants (SSCCs) using the reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED) is proposed for the first time. Describing solvents using integral equation theory allows us to reflect solvent effects at atomic resolution in SSCCs while accounting for thermal fluctuations at a low computational cost. Applying the method to water, 1,1-difluoroethylene, and 1-methylaminomethylene-2-naphthalenone revealed that the solvent shift was evaluated to a greater extent than in the continuum solvent model. The origin of this phenomenon was analyzed in terms of the physical mechanisms underlying SSCCs.
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