Related papers: Amide Hydrogen Deuterium Exchange in Isotopically …
An approach has been proposed to characterize the competitive association of D2O and to study the heterogeneity of hydration water adsorbed by the protein, immunoglobulin G, using methodology for determining of non-freezing water in mixed…
Protein rigidity and flexibility can be analyzed accurately and efficiently using the program FIRST. Previous studies using FIRST were designed to analyze the rigidity and flexibility of proteins using a single static (snapshot) structure.…
We present a measurement of the D/H abundance ratio in a metal-poor damped Lyman alpha (DLA) system along the sightline of QSO SDSS1558-0031. The DLA system is at redshift z = 2.70262, has a neutral column density of log(NHI)=20.67+/-0.05…
The transition to a low-carbon economy demands efficient and sustainable energy-storage solutions, with hydrogen emerging as a promising clean-energy carrier and with metal hydrides recognized for their hydrogen-storage capacity. Here, we…
Enhanced sampling techniques are essential for exploring biomolecular conformational dynamics that occur on timescales inaccessible to conventional molecular dynamics (MD) simulations. This study introduces a framework that combines…
We determine the relative ionization of deuterium and hydrogen in low metallicity damped Lyman-alpha (DLA) and sub-DLA systems using a detailed suite of photoionization simulations. We model metal-poor DLAs as clouds of gas in pressure…
Modern model hubs, such as Hugging Face, store tens of petabytes of LLMs, with fine-tuned variants vastly outnumbering base models and dominating storage consumption. Existing storage reduction techniques -- such as deduplication and…
Using a combination of dielectric spectroscopy and solid-state deuteron NMR, the hydration water dynamics of connective tissue proteins is studied at sub-ambient temperatures. In this range, the water dynamics follows an Arrhenius law. A…
We present constraints on the deuterium to hydrogen ratio (D/H) in the metal-poor gas cloud at redshift $z=0.701$ towards QSO 1718+4807. We use new Keck spectra in addition to Hubble Space Telescope (HST) and International Ultraviolet…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
Generalized hydrodynamics (GHD) is a recent theoretical approach that is becoming a go-to tool for characterizing out-of-equilibrium phenomena in integrable and near-integrable quantum many-body systems. Here, we benchmark its performance…
We use molecular dynamics simulations to study the exchange kinetics of water molecules at a model metal electrode surface -- exchange between water molecules in the bulk liquid and water molecules bound to the metal. This process is a rare…
Tritium permeation into and through materials poses a critical challenge for the development of nuclear fusion reactors. Minimizing tritium permeation is essential for the safe and efficient use of available fuel supplies. In this work, we…
Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed…
We revisit the associating lattice gas~(ALG) introduced by Henriques \textit{et al.} [PRE 71, 031504 (2005)] in its symmetric version. In this model, defined on the triangular lattice, interaction between molecules occupying…
It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement…
In density functional theory (DFT), exact constraints, fundamental mathematical properties of the exchange-correlation (XC) energy and its underlying XC hole, along with paradigm systems such as the uniform electron gas and the hydrogen…
The deuterium fractionation of gas-phase molecules in hot cores is believed to reflect the composition of interstellar ices. The deuteration of methanol is a major puzzle, however, because the isotopologue ratio [CH2DOH]/[CH3OD], which is…
We have performed a multi-species hydrodynamical simulation of the formation and evolution of Lyman alpha clouds in a flat CDM dominated universe with an external flux of ionizing radiation. We solve the fully coupled non-equilibrium rate…
A long-distance effective theory of hydrogen-like atoms, dubbed the relativistic Ritz approach was recently introduced and some its theoretical consequences were explored. In this article, the relativistic Ritz approach is used to fit…