Related papers: Intrinsic Mean Square Displacements in Proteins
Mossbauer spectroscopy and neutron scattering measurements on proteins embedded in solvents including water and aqueous mixtures have emphasized the observation of the distinctive temperature dependence of the atomic mean square…
Protein conformational stability and function depend on non-covalent interactions that are strongly influenced by the surrounding environment. To explore protein properties, amino acids are often utilized as model systems. In this study, we…
Previous calculations of the dielectric and optical properties of 2D materials often overlooked or circumvented the influence of vacuum spacing introduced in periodic calculations, which gave rise to mispredictions of the intrinsic…
Liquid water exhibits several important anomalous properties in the vicinity of the melting temperature ($T_{\mathrm{m}}$) of ice Ih, including a higher density than ice and a density maximum at 4~$^{\circ}$C. Experimentally, an isotope…
Protons at the water/vapor interface are relevant for atmospheric and environmental processes, yet to characterize their surface affinity on the quantitative level is still challenging. Here we utilize phase-sensitive sum-frequency…
Proteins work only if folded in their native state, but changes in temperature T and pressure P induce their unfolding. Therefore for each protein there is a stability region (SR) in the T-P thermodynamic plane outside which the biomolecule…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
The infrared absorption spectrum of the protonated water dimer (H5O2+) is simulated in full dimensionality (15D) in the spectral range 0-4000 cm-1. The calculations are performed using the Multiconfiguration Time-Dependent Hartree (MCTDH)…
Numerical solutions of the incompressible magnetohydrodynamic (MHD) equations are reported for the interior of a rotating, perfectly-conducting, rigid spherical shell that is insulator-coated on the inside. A previously-reported spectral…
I propose a scaling analysis of the hadron multiplicity ratio measured in Deep Inelastic Scattering on nuclear targets as a tool to distinguish energy loss and nuclear absorption effects on hadron suppression in cold nuclear matter. The…
A combined radar remote sensing and in situ data set is used to track packets of nonlinear internal waves as they propagate and shoal across the inner shelf (40m - 9m). The dataset consists of high space-time resolution (5m, 2min) radar…
\emph{Multiresolution mode decomposition} (MMD) is an adaptive tool to analyze a time series $f(t)=\sum_{k=1}^K f_k(t)$, where $f_k(t)$ is a \emph{multiresolution intrinsic mode function} (MIMF) of the form \begin{eqnarray*}…
Score-based generative models are trained in high-dimensional ambient spaces, yet many data distributions are supported on low-dimensional nonlinear structures. We prove that, for compact $d$-dimensional smooth manifolds $\mathcal{M}…
Recently, there has been interest in determining the viscoelastic properties of polymeric liquids and other complex fluids by means of Diffusing Wave Spectroscopy (DWS). In this technique, light-scattering spectroscopy is applied to highly…
Dynamic mode decomposition (DMD) is utilised to identify the intrinsic signals arising from planetary interiors. Focusing on an axisymmetric quasi-geostrophic magnetohydrodynamic (MHD) wave -called torsional Alfv\'{e}n waves (TW) - we…
A microscopic method for calculating nuclear level densities (NLD) is developed, based on the framework of energy density functionals. Intrinsic level densities are computed from single-quasiparticle spectra obtained in a finite-temperature…
Real world-datasets characterized by discrete features are ubiquitous: from categorical surveys to clinical questionnaires, from unweighted networks to DNA sequences. Nevertheless, the most common unsupervised dimensional reduction methods…
A methodology is proposed, which addresses the caveat that line-of-sight emission spectroscopy presents in that it cannot provide spatially resolved temperature measurements in nonhomogeneous temperature fields. The aim of this research is…
Protein footprinting is a new methodology that is based on probing, typically with the use of mass spectrometry, of reactivity of different aminoacid residues to a modifying reagent. Data thus obtained allow one to make inferences about…
Atomic displacements of hydrated proteins are dominated by phonon vibrations at low temperatures and by dissipative large-amplitude motions at high temperatures. A crossover between the two regimes is known as a dynamical transition. Recent…