Themed collection Complex molecular systems: supramolecules, biomolecules and interfaces

This themed issue includes a collection of articles on complex molecular systems: supramolecules, biomolecules and interfaces.

Computer simulations offer a powerful strategy to explore self-assembly with atomic resolution. Here, we review recent computational studies focusing on both thermodynamic and kinetic aspects.

In this work, we will address different aspects of self-consistent field coupling of computational chemistry methods at different time and length scales in modern materials and biomolecular science.

Vibrational sum frequency generation studies demonstrate the effects of two-dimensional molecular crowding on protein folding at interfaces.

The molecular structures of in cell protein crystals containing organometallic Pd(allyl) complexes were determined by performing microfocus X-ray diffraction experiments.

The first observation of NMR signals of DNA/RNA introduced into living human cells by means of pore formation by SLO and resealing.

Novel alkylated naphthalene liquids with a correlation among the 1- and 2-regioisomeric chemical structures and their photophysical, calorimetric and rheological properties are presented.

The deamination activity of A3G-CTD was first increased, but then decreased, which indicated that A3G undergoes the intersegmental transfer.

We report the bonding nature and charge delocalization behaviour of a series of polyene–(palladium chain) sandwich clusters through systematic ¹³C NMR analysis and molecular orbital analysis.

The regulatory role of ARL-8 in the number of motors carrying a cargo is revealed by non-invasive force measurement.

The anchoring properties of an asparagine (Asn) residue to its local backbone environment in turn model peptides is characterized using gas phase laser spectroscopy and compared to crystallized protein structures.

Temperature REMD reveals how local chemical changes can result in markedly differing conformational landscapes for DNA and RNA hairpin loops.

Contrast-variation SANS, SAXS, NMR and ITC measurements show that molecule 1 associates into micelles with tunable size based on the solution parameters.

ATR-FTIR spectroscopic study elucidates the novel role of Cl⁻-binding in primate long-wavelength-sensitive (LWS) visual pigment.

Delocalized electron resonance selectively enhances Raman scatterings of large amplitude inter-ring vibrations of a π-stacked dimer-form radical cation.

Hydrogen bonding networks at the water/TiO₂ interface were heavily disrupted and an isolated OH band appeared during photoelectrochemical water oxidation.

We elucidated the coupling between tertiary and quaternary structural dynamics in human adult hemoglobin using time-resolved resonance Raman spectroscopy.

We describe a strategy of integrating quantum mechanical (QM), hybrid quantum mechanical/molecular mechanical (QM/MM) and MM simulations to analyze the physical properties of a solid/water interface.

The luminescence quantum yields of terbium complexes can be enhanced by replacing moieties whose bending motions induce the rapid quenching processes.

The β^6.3-helical channel of the marine cytotoxic peptide, polytheonamide B (pTB), is examined in water, the POPC bilayer, and a 1 : 1 chloroform/methanol mixture using all-atom molecular dynamics simulations.

Environmental fluctuation of pigment excitation energies in the Fenna–Matthews–Olson complex is investigated by our realistic interpolated potential model.

Time-resolved near-IR stimulated Raman spectroscopy indicates acceleration of vibrational relaxation in carotenoids by carbonyl substitution on their peripheral rings.

A series of [7]helicene and [7]helicene-like compounds composed of a cyclopenta[1,2-b:4,3-b′]dithiophene or dithieno[2,3-b:3′,2′-d]heterole moiety and two naphthalene moieties were successfully synthesized from a common synthetic intermediate, 1,1′-binaphtho[2,1-b]thiophene.

Anharmonic vibrational state calculations were performed for PtCO and Ar–PtCO via the direct vibrational configuration interaction (VCI) method to get insights into the anomalous effect of a solid argon matrix on the vibrational spectra of PtCO.

Rotational eigenstates in electronically excited NO molecules have been visualized by a photoion spatial-slice imaging technique.

Triplet exciton diffusion in a chromophoric ionic liquid with two-dimensional order is studied and utilized for photon upconversion.

Line confocal microscopy combined with hybrid photodetectors achieves a time resolution of 10 μs and an observation time of approximately 5 ms in single-molecule FRET time series measurements.

The uncommon fluorescence solvatochromic behaviour of dialkoxyphenyl-pyrene isomers was confirmed by experiments and elucidated by quantum chemical calculations.

Monosaccharides are found to bind tightly to human serum albumin when a dimeric structure is formed in the binding pocket.

Brookite TiO₂ shows visible and NIR emissions. Exposure to O₂ weakened the visible emission but enhanced the NIR emission.

Quantum chemical calculations indicate that the critical size of GSPT is n = 9, supporting the IR spectroscopic analysis.

Climbing the ladder by energy accumulation through IVR takes more than a nanosecond.

A simple, neutral organic molecule, phenol, forms a specific hydrogen-bonding structure with water at the air/water interface.

Single-molecule analysis revealed elementary reaction steps and low productive binding ratio of chitinase A.

A hexameric hemoprotein scaffold supports photo-excited energy transfer from fluorescein molecules via zinc porphyrins to a single Texas Red molecule.

Using multi-site time-resolved FRET, it is shown that equilibrium unfolding of monellin is not only heterogeneous, but that the degree of non-cooperativity differs between the sole α-helix and different parts of the β-sheet.

An aspartic acid (D85) becomes deprotonated during chloride transport by this cyanobacterial rhodopsin, which possibly serves as a regulatory mechanism.

The VCD method was applied to the gelation processes of chiral two-component gel systems.

On the basis of functional and spectroscopic characterization, we propose a model for the inward proton transport in RmXeR, a newly discovered microbial rhodopsin.

The hydrogen-bonding properties of the acidic OH and NH groups of the 5-hydroxyindole cation are probed by infrared spectroscopy and DFT calculations of its microhydrated clusters.

The present FTIR study showed that eubacterial light-driven H⁺, Na⁺ and Cl⁻ pump rhodopsins contain strongly hydrogen-bonded water molecule, the functional determinant of light-driven proton pump. This explains well the asymmetric functional conversions of light-driven ion pumps.

The structure of the microhydration network around a prototypical aromatic amide cation was determined by infrared spectroscopy of cold cluster ions and dispersion-corrected DFT calculations.

The solid state VCD method revealed chirality effects on the intermolecular interaction between Δ- or Λ-[Ru(phen)₃]²⁺ and R or S-BINOL intercalated in a montmorillonite clay.

FTIR spectroscopy and DFT calculations were used to identify a protonation at the catalytic cofactor of [FeFe]-hydrogenases.

Solvate and protic ILs containing alkyl aza-crown ethers were synthesized, some of which exhibited an LCST-type behavior in water.

The roles of the amino acid residues responsible for the deaminase activity of APOBEC3F were identified by mutation analysis.

Different internal molecular motions of fluorescent rotors were found in a 3D environment and at the 2D interface.

Broadband SFG spectroscopy is shown to offer considerable advantages over scanning systems in terms of signal-to-noise ratios when probing well-formed single-component supported lipid bilayers formed from zwitterionic lipids with PC headgroups.

Ligand binding to adenylate kinase stabilizes it against folding much less than expected.

χ ⁽²⁾ and χ⁽³⁾ at charged interfaces in SFG spectroscopy are distinctively calculated using MD simulations.

Octamethylferrocenium salts with various anions exhibit paramagnetic plastic phases at or above room temperature.

Intermolecular charge fluxes induced by hydrogen-bond length modulations occurring upon molecular librations lead to intensity enhancement of the far-infrared spectrum.