The advent of laser-based sources of ultrafast infrared pulses has extended the study of very
fast molecular dynamics to the observation of processes manifested through their effects on …

We present a benchmark study of spectral simulation protocols for the amide I band of
proteins. The amide I band is widely used in infrared spectroscopy of proteins due to the …

12.2. 2 Structural Interpretation of Amide I Infrared Spectra............................................. 364
12.2. 2.1 Spectral Signatures of Secondary Structure.............................................. 365 12.2. 2.2 …

In this paper, we present a novel benchmarking method for validating the modelling of
vibrational spectra for the amide I region of proteins. We use the linear absorption spectra …

The mechanism by which arthropods (eg, spiders and many insects) can produce silk fibres
from an aqueous protein (fibroin) solution has remained elusive, despite much scientific …

This manuscript reports Structural and spectroscopic analysis, solvent effect on the
molecular properties and molecular docking of trans-2-(4-(dimethylamino) styryl) …

The UV/vis and circular-dichroism spectra of a bis-bipyridinyl ruthenium complex are
computed at the density functional theory level and the time dependent density functional …

Infrared spectra of biomolecules are obtained from molecular dynamics simulations at finite
temperature using the AMOEBA force field. Diverse examples are presented such as N …

Layered double hydroxides (LDHs) are fascinating clay-like materials that display versatile
properties, making them an extremely fertile playground for diverse applications, ranging …

The calculation of infrared spectra by molecular dynamics simulations based on the
AMOEBA polarizable force field has recently been demonstrated [Semrouni et al., J. Chem …