Spatially resolved hydration thermodynamics in biomolecular systems

S Mukherjee, LV Schäfer - The Journal of Physical Chemistry B, 2022 - ACS Publications
Water is essential for the structure, dynamics, energetics, and thus the function of
biomolecules. It is a formidable challenge to elicit, in microscopic detail, the role of the …

Probing the structure of water in individual living cells

X Lang, L Shi, Z Zhao, W Min - Nature Communications, 2024 - nature.com
Water regulates or even governs a wide range of biological processes. Despite its
fundamental importance, surprisingly little is known about the structure of intracellular water …

Interaction of MRI Contrast Agent [Gd(DOTA)] with Lipid Membranes: A Molecular Dynamics Study

AC Oliveira, HAL Filipe, CFGC Geraldes… - Inorganic …, 2024 - ACS Publications
Contrast agents are important imaging probes in clinical MRI, allowing the identification of
anatomic changes that otherwise would not be possible. Intensive research on the …

Determination of the thickness of interfacial water by time-resolved sum-frequency generation vibrational spectroscopy

J Tan, M Wang, J Zhang, S Ye - Langmuir, 2023 - ACS Publications
The physics and chemistry of a charged interface are governed by the structure of the
electrical double layer (EDL). Determination of the interfacial water thickness (d iw) of the …

IceCoder: Identification of Ice phases in molecular simulation using variational autoencoder

D Maity, S Chakrabarty - Journal of Chemical Theory and …, 2024 - ACS Publications
The identification and classification of different phases of ice within molecular simulations
are challenging tasks due to the complex and varied phase space of ice, which includes …

Evaluating long-range orientational ordering of water around proteins: signature of a tug-of-war scenario

S Hazra, B Jana - Physical Chemistry Chemical Physics, 2025 - pubs.rsc.org
Long-range perturbations of water structure and dynamics by biomolecules are of great
interest owing to their potential role in biomolecular recognition. In this article, we examined …

Natural hyperbranched biopolymer at liquid interfaces differing in oil–water interaction energy

C Faucon, P Chalier, C Sanchez - Journal of Molecular Liquids, 2023 - Elsevier
Adsorption from Acacia gum of hyperbranched arabinogalactan-proteins (AGPs) to oil–water
interfaces has been extensively studied and is known to contribute to colloidal stabilization …

Lipid/water interface of galactolipid bilayers in different lyotropic liquid-crystalline phases

J Hryc, R Szczelina, M Markiewicz… - Frontiers in Molecular …, 2022 - frontiersin.org
In this study, carried out using computational methods, the organisation of the lipid/water
interface of bilayers composed of galactolipids with both α-linolenoyl acyl chains is analysed …

Dynamics of an aqueous suspension of short hyaluronic acid chains near a DPPC bilayer

A Paul, J Chakrabarti - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
The synergy between hyaluronic acid (HA) and lipid molecules plays a crucial role in
synovial fluids, cell coatings, etc. Diseased cells in cancer and arthritis show changes in HA …

Diffraction-limited mid-infrared microspectroscopy to reveal a micron-thick interfacial water layer signature

A Mozhdehei, A Slodczyk, EA Magnussen, A Kohler… - Analyst, 2023 - pubs.rsc.org
Mid-infrared microspectroscopy is a non-invasive tool for identifying the molecular structure
and chemical composition at the scale of the probe, ie at the scale of the beam …