Spectroscopy in complex environments from QM–MM simulations
The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …
extraordinary expansion and diversification in the last couple of decades. A great proportion …
Two-dimensional electronic spectroscopy with birefringent wedges
We present a simple experimental setup for performing two-dimensional (2D) electronic
spectroscopy in the partially collinear pump-probe geometry. The setup uses a sequence of …
spectroscopy in the partially collinear pump-probe geometry. The setup uses a sequence of …
Two-dimensional UV spectroscopy: a new insight into the structure and dynamics of biomolecules
Two-dimensional (2D) spectroscopy, originally developed for nuclear magnetic resonance,
has been recently extended to the infrared and visible regimes. In this technique sequences …
has been recently extended to the infrared and visible regimes. In this technique sequences …
Coherent two-dimensional infrared spectroscopy: Quantitative analysis of protein secondary structure in solution
We present a method to quantitatively determine the secondary structure composition of
globular proteins using coherent two-dimensional infrared (2DIR) spectroscopy of backbone …
globular proteins using coherent two-dimensional infrared (2DIR) spectroscopy of backbone …
Ultrafast molecular photophysics in the deep-ultraviolet
M Chergui - The Journal of chemical physics, 2019 - pubs.aip.org
In the landscape of ultrafast spectroscopic tools, the deep-and near-ultraviolet ranges (200–
400 nm) have lagged behind due to the lack of tunability of both the pump and the probe …
400 nm) have lagged behind due to the lack of tunability of both the pump and the probe …
Ab initio simulations of two‐dimensional electronic spectra: The SOS//QM/MM approach
Two‐dimensional electronic spectroscopy (2DES) is a cutting‐edge technique for
investigating with high temporal resolution energy transfer, structure, and dynamics in a …
investigating with high temporal resolution energy transfer, structure, and dynamics in a …
[HTML][HTML] DichroCalc: improvements in computing protein circular dichroism spectroscopy in the near-ultraviolet
A fully quantitative theory connecting protein conformation and optical spectroscopy would
facilitate deeper insights into biophysical and simulation studies of protein dynamics and …
facilitate deeper insights into biophysical and simulation studies of protein dynamics and …
Ultrafast UV spectroscopy: from a local to a global view of dynamical processes in macromolecules
A Cannizzo - Physical Chemistry Chemical Physics, 2012 - pubs.rsc.org
The aim of this Perspective article is to cover recent developments in the application of
femtosecond UV spectroscopy to understand molecular dynamics, and outlining potential …
femtosecond UV spectroscopy to understand molecular dynamics, and outlining potential …
Two-dimensional near-ultraviolet spectroscopy of aromatic residues in amyloid fibrils: a first principles study
We report a first principles study of two dimensional electronic spectroscopy of aromatic side
chain transitions in the 32-residue β-amyloid (Aβ9–40) fibrils in the near ultraviolet (250–300 …
chain transitions in the 32-residue β-amyloid (Aβ9–40) fibrils in the near ultraviolet (250–300 …
[HTML][HTML] Two dimensional ultraviolet (2duv) spectroscopic tools for identifying fibrillation propensity of protein residue sequences
More than 20 neurodegenerative diseases [1–3] are associated with the formation and
deposition of amyloid fibrils of misfolded proteins.[4–8] Various amyloid-forming proteins …
deposition of amyloid fibrils of misfolded proteins.[4–8] Various amyloid-forming proteins …