This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

In this paper, we develop and test a new approximate propagation scheme for calculating
two-dimensional infrared and visible spectra. The new scheme scales one order more …

We present a mixed quantum-classical model for studying the amide I vibrational dynamics
(predominantly CO stretching) in peptides and proteins containing proline. There are …

Despite there being a large body of work, the exact molecular details underlying ion
selectivity and transport in the potassium channel have not been fully uncovered. One major …

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 …

Known physical mechanisms of temperature dependence anomalies of water properties
were used to explain the regularities in temperature dependence (TDs) of dynamic …

Alzheimer's disease (AD) is a neurodegenerative disorder characterized by the
accumulation of plaque deposits in the human brain. The main component of these plaques …

We model the two-dimensional infrared (2DIR) spectrum of a proton channel to investigate
its applicability as a spectroscopy tool to study the proton transport process in biological …

This article presents a new approximation to understand the connection between the center
of line slope from a single peak of a two-dimensional (2D) infrared spectrum and the …

To establish the relationship between the glymphatic system of the brain and the circadian
rhythm, we analyzed the effect of anomalies in water thermodynamics on the dependence of …