A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion

Deplazes, Evelyne; Bronswijk, Wilhelm van; Zhu, Fujiang; Barron, Laurence D.; Ma, Shengli; Nafie, Laurence A.; Jalkanen, K. J.

doi:10.1007/s00214-007-0276-8

Cited by 71 publications

(44 citation statements)

References 42 publications

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“…[25] Furthermore, the tautomerism of His with a geometrical change of the conformation plays an important role in interpretation of the spectra. [26] Last but not least, the well-known interactions of the imidazole ring with metal surfaces contribute to a shift of vibrational modes and must be considered, too. [27,28] All these mechanisms simultaneously influence the shape, shift, and intensity of the Raman signals and render the assignment of the TERS spectra complex.…”

Section: Resultsmentioning

confidence: 99%

Tip‐enhanced Raman scattering studies of histidine on novel silver substrates

Deckert‐Gaudig

Deckert

2009

J Raman Spectroscopy

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Tip-enhanced Raman scattering (TERS) experiments of histidine immobilized on an atomically flat silver surface are presented. The substrate consists of silver nanoplates with a diameter of a few micrometers and a height about 20 nm. At such heights, the plates are still transparent to visible wavelengths, which is important for optimal illumination and detection. The Raman spectroscopic results strongly support a homogeneous adsorption of chemically different states of histidine on the silver surface. In addition, the influence of the silver surface and the TERS tip on the spectra of histidine is discussed with respect to the multiple coordination centers in the molecule.

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Section: Resultsmentioning

confidence: 99%

Tip‐enhanced Raman scattering studies of histidine on novel silver substrates

Deckert‐Gaudig

Deckert

2009

J Raman Spectroscopy

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“…A combined theoretical and experimental vCd, RoA as well as IR and Raman study of L-histidine in aqueous solution was done by deplazes et al in 2008 [214]. Based on B3LYP/PCm/6-31g* calculations performed with the use of 13 water molecules, the authors verified previous findings regarding the kind and conformation of species present in the solutions.…”

Section: L-serinementioning

confidence: 55%

α-Amino Acids In Water: A Review Of VCD And ROA Spectra

Dobrowolski

Lipiński

Rode

et al. 2013

Challenges and Advances in Computational Chemistry and Physics

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An up-to-date perspective on the capability of vibrational Circular dichroism (vCd) and Raman optical Activity (RoA) spectroscopy of the 20 encoded α-amino acids to solve the structural problems appearing in water is provided in this review. VCD and ROA spectroscopy of the α-amino acid molecules reviewed in this chapter refer only to free and single amino acids in water at various ph levels. to well understand the implications of such studies for biology and medicine, we devote one subchapter to the role of free amino acids in an organism's metabolism and physiology. A variety of side chains that modify the α-amino acids character from acidic to basic and from hydrophilic to hydrophobic makes the possible dissociation equilibria in water very complex and dependent on several factors. therefore, information on dissociation constants, isoelectric points, and hydrophobicity parameters of α-amino acids is summarised in the next subchapter. The conformational variety, complexity of interactions, and entanglement of equilibria makes considering the influence of these factors on vCd and RoA spectra with quantum chemical analysis absolutely necessary. the elements of the theory of chiroptical vibrational spectra and methods enabling solvent simulations are provided in the subsequent subchapter. We report on experimental methods, techniques and tricks for measuring and simulating the vCd and RoA spectra in water at different ph levels. the review is concluded by listing the not-yet-measured amino acids, a presentation of the main challenges for computational methods, and suggestions for the most promising experimental techniques that may be used in future studies. Keywords

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“…In addition to electronic circular dichroism, vibrational circular dichroism has been developed to the point where it can now be routine used in not only organic chemistry [223], but also in the field of molecular biophysics [224]. Indeed in the group of Professor Sandor Suhai, to whom this special focus issue of TCA is dedicated, many of the pioneering works on determining the causes responsible for the large changes VA and VCD spectra of amino acid and peptide in aqueous solution versus those of amino acids and peptides in the gas phase or isolated in non polar solvents like carbon tetrachloride, carbon disulfide and chloroform and chloroform-D3 have been undertaken on the alanine dipeptide, N-acetyl L-alanine N'-methylamide [225,226 ,227 ,228 ,229 ,230], L-alanine [163,224,227,230,231 ,232 ,233], L-alanyl L-alanine [224,227,234 ,235], L-histidine [236], tri-L-serine [166] and the work in this issue on capped L-histidine, Nacetyl L-histidine N'-methylamide [237]. Of course there is much more work to do, extending to large systems, in even more complex environments, for example, embedded in membranes.…”

Section: Discussion Conclusion and Perspectivesmentioning

confidence: 99%

Role of quantum chemical calculations in molecular biophysics with a historical perspective

Kukushkin

Jalkanen

2009

Theor Chem Acc

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We discuss how the basic principles of quantum chemistry and quantum mechanics can be and have been applied to a variety of problems in molecular biophysics. First, the historical development of quantum concepts in biophysics is discussed. Next, we describe a series of interesting applications of quantum chemical methods for studying biologically active molecules, molecular structures and some of the important processes which play a role in living organisms. We discuss the application of quantum chemistry to such processes as energy storage and transformation, and the transmission of genetic information. Quantum chemical approaches are essential to comprehend and understand the molecular nature of these processes. To conclude our work, we present a short discussion of the perspectives of quantum chemical methods in modern biophysics, the field of experimental and theoretical chiral vibrational and electronic spectroscopy.

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A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion

Cited by 71 publications

References 42 publications

Tip‐enhanced Raman scattering studies of histidine on novel silver substrates

Tip‐enhanced Raman scattering studies of histidine on novel silver substrates

α-Amino Acids In Water: A Review Of VCD And ROA Spectra

Role of quantum chemical calculations in molecular biophysics with a historical perspective

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