相关论文: Spectroscopy, Dynamics and Hydration of S-Nitrosyl…
S-nitrosylation, the covalent addition of NO to the thiol side chain of cysteine, is an important post-transitional modification (PTM) that can affect the function of proteins. As such, PTMs extend and diversify protein functions and thus…
Methyl thionitrite CH$_3$SNO is an important model of S-nitrosated cysteine aminoacid residue (CysNO), a ubiquitous biological S-nitrosothiol (RSNO) involved in numerous physiological processes. Here, we report accurate structure and…
We present neutron scattering measurements on the dynamics of hemoglobin (Hb) in human red blood cells in vivo. Global and internal Hb dynamics were measured in the ps to ns time- and {\AA} length-scale using quasielastic neutron…
In haemoglobin (consisting of four globular myoglobin-like subunits), the change from the low-spin (LS) hexacoordinated haem to the high spin (HS) pentacoordinated domed form upon ligand detachment and the reverse process upon ligand…
N6-methyladenosine (m6A) is a prevalent RNA post-transcriptional modification that plays crucial roles in RNA stability, structural dynamics, and interactions with proteins. The YT521-B (YTH) family of proteins, which are notable m6A…
The transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional infrared spectroscopy experiments suggested that the…
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…
Measurements of chain conformation in proteins/polyelectrolytes complexes (lysozyme and PSSNa) show that the crossover observed between an open structure -a chain network crosslinked by the proteins, and a globular one - dense globules of ~…
We study the dynamics of hydration water/protein association in folded proteins, using lysozyme and myoglobin as examples. Extensive molecular dynamics simulations are performed to identify underlying mechanisms of the dynamical transition…
Brillouin spectroscopy was used to probe the viscoelastic properties of diluted snail mucus at GHz frequencies over the range -11 $^\circ$C $\leq T \leq$ 52 $^\circ$C and of dehydrated mucus as a function of time. Two peaks were observed in…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
The dynamics of lysozyme is probed by attaching -SCN to all alanine-residues. The 1-dimensional infrared spectra exhibit frequency shifts in the position of the maximum absorption by 4 cm$^{-1}$ which is consistent with experiments in…
We report the structural, elastic and vibrational properties of five ionic-molecular solid oxidizers MNO$_3$ (M = Li, Na, K) and MClO$_3$ (M = Na, K). By treating long range electron-correlation effects, dispersion corrected method leads to…
Nuclear resonant forward scattering (NFS) and nuclear inelastic scattering (NIS) of synchrotron radiation are fairly recent spectroscopic methods for the investigation of complexes containing M\"ossbauer-active transition metal ions. NFS,…
Sulfur-bearing molecules are central to interstellar chemistry, yet their observed abundances in the gas phase remain far below cosmic expectations in dense interstellar regions. Mixed N-S-O species such as thionylimide (HNSO) are…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
Myoglobin (Mb) binds diatomic ligands, like O$_2$, CO, and NO, in a cavity that is only transiently accessible. Crystallography and molecular simulations show that the ligands can migrate through an extensive network of transiently…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…
Ni-doped MoS$_2$ is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS$_2$ has focused mostly on monolayers or finite particles: theoretical studies of bulk Ni-doped…
A combination of the temporally and spatially resolved phonon spectroscopy has enabled calibration of hydrogen bond transition from the vibration mode of heavy water to the core/shelled nanodroplet and the subnanosized ionic hydration shell…