Near-Infrared Excited Raman Optical Activity as a Tool to Uncover Active Sites of Photoreceptor Proteins

Fujisawa, Tomotsumi; Unno, Masashi

doi:10.1021/acs.jpcb.4c00094

Cited by 2 publications

(2 citation statements)

References 45 publications

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“…Notably, Raman spectroscopy of molecules in solution has emerged as a key tool, offering crucial insights into solute–solvent interactions. Consequently, Raman spectroscopic techniques have been extensively developed and applied across diverse systems, ranging from small molecules to complex protein systems. − …”

Section: Introductionmentioning

confidence: 99%

Vibrational Self-Consistent Field (VSCF) and Post-VSCF Method Calculations Combined with the Reference Interaction Site Model Self-Consistent Field Method Coupled with the Constrained Spatial Electron Density Distribution: Applications to NaHCOO in Aqueous Phase

Suda,

Yokogawa

2024

J. Chem. Theory Comput.

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Investigating vibrational behavior in solution is crucial for understanding molecular dynamics within a solvent environment. Notably, the analysis of Raman spectra for molecules in solution is important owing to its ability to unveil intricate solute–solvent interactions. Previous studies have effectively employed frequency calculations utilizing the reference interaction site model self-consistent field method in conjunction with constrained spatial electron density distribution (RISM–SCF–cSED) to understand molecular vibrations in solution, primarily focusing on fundamental vibrational modes. However, the oversight of overtones and combination tones in these studies prompted us to combine the vibrational self-consistent field (VSCF) and vibrational second-order Mo̷ller–Plesset perturbation (VMP2) methods with RISM–SCF–cSED to address these aspects theoretically. Illustrating the efficacy of this integrated approach, we computed the Raman spectra of sodium formate (NaHCOO) in water, revealing the necessity of accounting for molecular anharmonicity in solution vibrational analysis. Our findings underscore the potency of VSCF and VMP2 in conjunction with RISM–SCF–cSED as a robust theoretical framework for such calculations.

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Section: Introductionmentioning

confidence: 99%

Vibrational Self-Consistent Field (VSCF) and Post-VSCF Method Calculations Combined with the Reference Interaction Site Model Self-Consistent Field Method Coupled with the Constrained Spatial Electron Density Distribution: Applications to NaHCOO in Aqueous Phase

Suda,

Yokogawa

2024

J. Chem. Theory Comput.

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“…Herein, we employed the rarely implemented combination of ROA and RROA to investigate cyanocobalamin species using vis and NIR incident radiation via commercial and home-built ROA setups, respectively. ,, These methods usually require different sample concentrations, that is, diluted conditions for RROA and concentrated ones in the case of FFR-ROA (Supporting Information). Despite different experimental modulations, this combined approach allows us to investigate a single molecular system under different resonance conditions.…”

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confidence: 99%

Why Does One Measure Resonance Raman Optical Activity? A Unique Case of Measurements under Strong Resonance versus Far-from-Resonance Conditions

Machalska,

Halat,

Tani

et al. 2024

J. Phys. Chem. Lett.

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Raman optical activity (ROA) spectroscopy exhibits significant potential in the study of (bio)molecules as it encodes information on their molecular structure, chirality, and conformations. Furthermore, the method reveals details on excited electronic states when applied under resonance conditions. Here, we present a combined study of the far from resonance (FFR)-ROA and resonance ROA (RROA) of a single relatively small molecular system. Notably, this study is the first to employ the density functional theory (DFT) analysis of both FFR-ROA and RROA spectra. This is illustrated for cobalamin derivatives using nearinfrared and visible light excitation. Although the commonly observed monosignate RROA spectra lose additional information visible in bisignate nonresonance ROA spectra, the RROA technique acts as a complement to nonresonance ROA spectroscopy. In particular, the combination of these methods integrated with DFT calculations can reveal a complete spectral picture of the structural and conformational differences between tested compounds.

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Near-Infrared Excited Raman Optical Activity as a Tool to Uncover Active Sites of Photoreceptor Proteins

Cited by 2 publications

References 45 publications

Vibrational Self-Consistent Field (VSCF) and Post-VSCF Method Calculations Combined with the Reference Interaction Site Model Self-Consistent Field Method Coupled with the Constrained Spatial Electron Density Distribution: Applications to NaHCOO in Aqueous Phase

Vibrational Self-Consistent Field (VSCF) and Post-VSCF Method Calculations Combined with the Reference Interaction Site Model Self-Consistent Field Method Coupled with the Constrained Spatial Electron Density Distribution: Applications to NaHCOO in Aqueous Phase

Why Does One Measure Resonance Raman Optical Activity? A Unique Case of Measurements under Strong Resonance versus Far-from-Resonance Conditions

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