Chiral Vibrational Structures of Proteins at Interfaces Probed by Sum Frequency Generation Spectroscopy

Fu, Li; Wang, Zhuguang; Yan, Elsa C. Y.

doi:10.3390/ijms12129404

Cited by 69 publications

(132 citation statements)

References 97 publications

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“…45 The model systems include human islet amyloid peptide (hIAPP) aggregates in parallel β-sheets in the presence of lipid molecules, tachyplesin I in antiparallel β-sheets, bovine rhodopsin, pH-low insertion peptide (pHLIP), and LK α 14 in α-helical structures. Rat islet amyloid polypeptide (rIAPP) was used as a control system for disordered structures.…”

Section: Chiral N−h Stretch and Amide I For Probing Secondary Structumentioning

confidence: 99%

Biological Macromolecules at Interfaces Probed by Chiral Vibrational Sum Frequency Generation Spectroscopy

et al. 2014

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CONTENTS 1. Introduction 8471 2. Theoretical Background of Chiral SFG 8472 2.1. General Principles of SFG 8472 2.2. Effective Susceptibility of Chiral Surfaces 8473 2.3. Surface Susceptibility and Molecular Hyperpolarizability 8474 2.4. Chiral SFG Response: Bulk versus Interface 8476 3. Chiral SFG Experiments 8477 3.1. Polarization Settings for Chiral SFG Experiments 8477 3.2. Spectrometers for Chiral SFG Studies of Biomacromolecules 8478 3.3. Surface Platforms for Probing Biomacromolecules 8479 4. Structures of Biomacromolecules at Interfaces Probed by Chiral SFG 8480 4.1. Chiral Amide I Signals of Proteins or Peptides at Interfaces 8480 4.2. Chiral C−H Stretch Signals of DNA on Solid/ Water Interfaces 8480 4.3. Chiral N−H Stretch from Protein Backbone at Interfaces 8481 4.4. Chiral N−H Stretch and Amide I for Probing Secondary Structures at Interfaces 8482 4.5. Characterization of Various Vibrational Bands of Collagen 8484 4.6. Double Resonance for Detecting Chiral SFG Signal from Porphyrin J Aggregates 8484 5. Orientations of Biomacromolecules at Interfaces Probed by Chiral SFG 8485 5.1. Orientation of Antiparallel β-Sheet Structures at Interfaces 8485 5.2. Orientation of Parallel β-Sheet Structures at Interfaces 8486 6. Kinetics and Dynamics of Biomacromolecules at Interfaces Probed by Chiral SFG 8488 6.1. Kinetics of Protein Folding Probed by Chiral Amide I and N−H Stretch 8488 6.2. Kinetics of Proton Exchange in Protein Backbones Probed by Chiral N−H 8489 6.3. Kinetics of Protein Self-Assembly Probed by Chiral C−H Stretch of Protein Side Chains 8490 7. Calculations of Hyperpolarizability of Biomacromolecules 8491 7.1. Calculation of Hyperpolarizability of Biomacromolecules for Weak Vibrational Coupling 8491 7.2. Calculation of Hyperpolarizability of Biomacromolecules for Strong Vibrational Coupling 8492 7.3. Calculation of Hyperpolarizability by the ab Initio Quantum Chemistry Method 8492 7.4. Comparison of Calculation Methods for Hyperpolarizability of Biomacromolecules 8493 8. Summary and Outlook 8493 8.1. Summary 8493 8.2. Potential Applications 8493 8.3. Challenges and Outlooks 8494 Author Information 8495 Corresponding Author 8495 Notes 8495 Biographies 8495 References 8496 Note Added after ASAP Publication 8498

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Section: Chiral N−h Stretch and Amide I For Probing Secondary Structumentioning

confidence: 99%

Biological Macromolecules at Interfaces Probed by Chiral Vibrational Sum Frequency Generation Spectroscopy

et al. 2014

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“…Inelastic and quasielastic neutron scattering [13,14], sum-frequency generation spectroscopy [15], infrared photodissociation (IRPD) spectroscopy [16], and broadband dielectric spectroscopy [17] comprise a few examples of these newer analytical tools. The major results of these studies, which reveal substantial structural differences between interfacial and bulk liquid water, as well as the abundance of interfacial water in biological systems, are discussed in Section 4 of this paper.…”

Section: Historical Background: Advances In Measurement Of Biologicalmentioning

confidence: 99%

Biological Water Dynamics and Entropy: A Biophysical Origin of Cancer and Other Diseases

Davidson¹,

Lauritzen

Seneff

2013

Entropy

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This paper postulates that water structure is altered by biomolecules as well as by disease-enabling entities such as certain solvated ions, and in turn water dynamics and structure affect the function of biomolecular interactions. Although the structural and dynamical alterations are subtle, they perturb a well-balanced system sufficiently to facilitate disease. We propose that the disruption of water dynamics between and within cells underlies many disease conditions. We survey recent advances in magnetobiology, nanobiology, and colloid and interface science that point compellingly to the crucial role played by the unique physical properties of quantum coherent nanomolecular clusters of magnetized water in enabling life at the cellular level by solving the "problems" of thermal diffusion, intracellular crowding, and molecular self-assembly. Interphase water and cellular surface tension, normally maintained by biological sulfates at membrane surfaces, are compromised by exogenous interfacial water stressors such as cationic aluminum, with consequences that include greater local water hydrophobicity, increased water tension, and interphase stretching. The ultimate result is greater "stiffness" in the extracellular matrix and either the "soft" cancerous state or the "soft" neurodegenerative state within cells. Our hypothesis provides a basis for understanding why so many idiopathic diseases of today are highly stereotyped and pluricausal. OPEN ACCESSEntropy 2013, 15 3823

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“…ads , (2) In this expression, N ads is the number of adsorbates at the surface or interface, and ⟨β ijk,q ⟩ is the ensemble orientational average of the molecular hyperpolarizability tensor. The hyperpolarizability tensor is expressed as the product of the polarizability derivative and dipole derivatives of each normal mode, q, according to…”

Section: Sfg Theorymentioning

confidence: 99%

“…The molecular hyperpolarizability is then rotated from molecular frame coordinates (i, j, k) to the lab frame coordinates (I, J, K) to obtain the second-order tensor χ IJK (2) using a Z−Y−Z Euler transformation matrix according to…”

Section: Sfg Theorymentioning

confidence: 99%

Assessment of DFT for Computing Sum Frequency Generation Spectra of an Epoxydiol and a Deuterated Isotopologue at Fused Silica/Vapor Interfaces

et al. 2015

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We assess the capabilities of eight popular density functional theory (DFT) functionals, in combination with several basis sets, as applied to calculations of vibrational sum frequency generation (SFG) spectra of the atmospherically relevant isoprene oxidation product trans-β-isoprene epoxydiol (IEPOX) and one of its deuterated isotopologues at the fused silica/vapor interface. We use sum of squared differences (SSD) and total absolute error (TAE) calculations to estimate the performance of each functional/basis set combination in producing SFG spectra that match experimentally obtained spectra from trans-β-IEPOX and one of its isotopologues. Our joined SSD/TAE analysis shows that while the twist angle of the methyl C3v symmetry axis of trans-β-IEPOX relative to the surface is sensitive to the choice of DFT functional, the calculated tilt angle relative to the surface normal is largely independent of the functional and basis set. Moreover, we report that hybrid functionals such as B3LYP, ωB97X-D, PBE0, and B97-1 in combination with a modest basis set, such as 6-311G(d,p), provides good agreement with experimental data and much better performance than pure functionals such as PBE and BP86. However, improving the quality of the basis set only improves agreement with experimental data for calculations based on pure functionals. A conformational analysis, based on comparisons of calculated and experimental SFG spectra, suggests that trans-β-IEPOX points all of its oxygen atoms toward the silica/vapor interface.

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Chiral Vibrational Structures of Proteins at Interfaces Probed by Sum Frequency Generation Spectroscopy

Cited by 69 publications

References 97 publications

Biological Macromolecules at Interfaces Probed by Chiral Vibrational Sum Frequency Generation Spectroscopy

Biological Macromolecules at Interfaces Probed by Chiral Vibrational Sum Frequency Generation Spectroscopy

Biological Water Dynamics and Entropy: A Biophysical Origin of Cancer and Other Diseases

Assessment of DFT for Computing Sum Frequency Generation Spectra of an Epoxydiol and a Deuterated Isotopologue at Fused Silica/Vapor Interfaces

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