Vibrational spectroscopy by means of first‐principles molecular dynamics simulations

E Ditler, S Luber - Wiley Interdisciplinary Reviews …, 2022 - Wiley Online Library
Vibrational spectroscopy is one of the most important experimental techniques for the
characterization of molecules and materials. Spectroscopic signatures retrieved in …

Fluorescence changes in carbon nanotube sensors correlate with THz absorption of hydration

SS Nalige, P Galonska, P Kelich, L Sistemich… - Nature …, 2024 - nature.com
Single wall carbon nanotubes (SWCNTs) functionalized with (bio-) polymers such as DNA
are soluble in water and sense analytes by analyte-specific changes of their intrinsic …

Spectroscopic fingerprints of cavity formation and solute insertion as a measure of hydration entropic loss and enthalpic gain

S Pezzotti, F Sebastiani, EP van Dam… - Angewandte Chemie …, 2022 - Wiley Online Library
Hydration free energies are dictated by a subtle balance of hydrophobic and hydrophilic
interactions. We present here a spectroscopic approach, which gives direct access to the …

Molecular fingerprints of hydrophobicity at aqueous interfaces from theory and vibrational spectroscopies

S Pezzotti, A Serva, F Sebastiani… - The Journal of …, 2021 - ACS Publications
Hydrophobicity/hydrophilicity of aqueous interfaces at the molecular level results from a
subtle balance in the water–water and water–surface interactions. This is characterized here …

Orientational Behavior and Vibrational Response of Glycine at Aqueous Interfaces

B Antalicz, S Sengupta, A Vilangottunjalil… - The Journal of …, 2024 - ACS Publications
Aqueous glycine plays many different roles in living systems, from being a building block for
proteins to being a neurotransmitter. To better understand its fundamental behavior, we …

Local mutations can serve as a game changer for global protein solvent interaction

EM Adams, S Pezzotti, J Ahlers, M Rüttermann… - JACS Au, 2021 - ACS Publications
Although it is well-known that limited local mutations of enzymes, such as matrix
metalloproteinases (MMPs), may change enzyme activity by orders of magnitude as well as …

Addition of cholesterol alters the hydration at the surface of model lipids: a spectroscopic investigation

S Pyne, P Pyne, RK Mitra - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
Cholesterol is known to modify the phase behavior of model lipid membranes as it makes
phospholipid bilayers more structured. Simulation results have shown that the addition of …

Cation enrichment in the ion atmosphere is promoted by local hydration of DNA

CY Ma, S Pezzotti, G Schwaab, M Gebala… - Physical Chemistry …, 2021 - pubs.rsc.org
Electrostatic interactions are central to the structure and function of nucleic acids, including
their folding, condensation, and interaction with proteins and other charged molecules …

Terahertz spectroscopy of thick and diluted water solutions

F Novelli - Optics Express, 2024 - opg.optica.org
While bright terahertz sources are used to perform nonlinear experiments, they can be
advantageous for high-precision linear measurements of opaque samples. By placing the …

Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine

C Hoberg, JJ Talbot, J Shee, T Ockelmann… - Chemical …, 2023 - pubs.rsc.org
Photo-induced excited-state proton transfer (ESPT) reactions are of central importance in
many biological and chemical processes. Identifying mechanistic details of the solvent …