Amyloid formation has been implicated in the pathology of over 20 human diseases, but the
rational design of amyloid inhibitors is hampered by a lack of structural information about …

The diagonal anharmonicity of an amide I mode of protein backbones plays a critical role in
a protein's vibrational dynamics and energy transfer. However, this anharmonicity of long …

The off-diagonal anharmonicity for a pair of vibrational modes, determined as a shift of their
combination level, Δ12, can be linked to the molecular structure via modeling. The …

A molecular mechanics (MM) force field-based empirical electrostatic potential map (MM
map) for amide-I vibrations is developed with the aim of seeking a quick and reasonable …

The infrared optical response of amyloid fibrils Aβ1–40 is investigated. Simulations of two
models corresponding to different protonation states are compared with experiment. The …

This Letter presents a comparison between experimental and simulated 2D mid-infrared
spectra of carboxy-hemoglobin in the spectral region of the carbon monoxide stretching …

A general electrostatic potential map based on molecular mechanics force field for modeling
the amide I frequency is presented. This map is applied to N-methylacetamide (NMA) and …

Anionic complexes of antamanide with chloride, bromide and iodide anions have been
proven by the electrospray ionization mass spectrometry (ESI-MS) method. Further, the most …

We present simulations on vibrational ladder climbing in carboxy-hemoglobin. Motivated by
recent experiments, we study the influence of different realistic pump probe parameters. To …

In this paper, we present a theoretical approach to construct a fluctuating quantum model of
the CO vibration in heme-CO proteins and its interaction with external laser fields. The …