相关论文: Proton Dynamics in Protein Mass Spectrometry
Self-modulation is a beam-plasma instability that is useful to drive large-amplitude wakefields with bunches much longer than the plasma skin depth. We present experimental results showing that, when increasing the ratio between the initial…
The traditional picture of heat transfer in solids by atomic vibrations, also known as phonons, involves phonons scattering with each other like gas particles and is commonly referred to as the phonon gas model (PGM). This physical picture…
We use hydrodynamical simulations in a $(256\;{\rm pc})^3$ periodic box to model the impact of supernova (SN) explosions on the multi-phase interstellar medium (ISM) for initial densities $n = 0.5-30$ cm$^{-3}$ and SN rates $1-720$…
Electrochemical insertion-deintercalation reactions are typically associated with significant change of molar volume of the host compound. This strong coupling between ionic currents and strains underpins image formation mechanisms in…
Deep inelastic electron-proton scattering is analyzed in the target rest frame using a theoretical approach suitable to describe many-body systems of {\em bound} constituents subject to {\em interactions}. At large three-momentum transfer…
The rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciting prospects is the development of accurate,…
Compact radio sources sometimes exhibit intervals of large, rapid changes in their flux-density, due to lensing by interstellar plasma crossing the line-of-sight. A novel survey program has made it possible to discover these "Extreme…
Protein folding, peptide aggregation and crystallization, as well as adsorption of molecules on soft or solid substrates have an essential feature in common: In all these processes, structure formation is guided by a collective, cooperative…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
A combination of first-principles density functional theory calculations and a search over structures predicts the stability of a proton-transfer modification of ammonia monohydrate with space group P4/nmm. The phase diagram is calculated…
Electron transfer (ET) across molecular chains including an impurity is studied based on a recently improved real-time path integral Monte Carlo (PIMC) approach [J. Chem. Phys. {\bf 121}, 12696 (2004)]. The reduced electronic dynamics is…
By means of fully kinetic particle-in-cell simulations, we study whether the proton-to-electron mass ratio $m_i/m_e$ influences the energy spectrum and underlying acceleration mechanism during magnetic reconnection. While kinetic…
Photosystem I (PSI) is a photosynthetic protein which evolved to efficiently transfer electrons through the thylakoid membrane. This remarkable process attracted the attention of the biomolecular electronics community, which aims to study…
The presence of metamorphism in the protein's native state is not yet fully understood. In an attempt to throw light on this issue here we present an assessment, in terms of the amide hydrogen exchange protection factor, that aims to…
We study the effect of isospin-dependent nuclear forces on the pasta phase in the inner crust of neutron stars. To this end we model the crust within the framework of quantum molecular dynamics (QMD). For maximizing the numerical…
There are many problems in biochemistry that are difficult to study experimentally. Simulation methods are appealing due to direct availability of atomic coordinates as a function of time. However, direct molecular simulations are…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…
We present results from a comprehensive numerical study of {\it morphological phase separation} (MPS) in unstable thin liquid films on a 2-dimensional substrate. We study the quantitative properties of the evolution morphology via several…
Imidazole is a promising anhydrous proton conductor with a high conductivity comparable to that of water at a similar temperature relative to its melting point. Previous theoretical studies of the mechanism of proton transport in imidazole…
When nanoparticles (NPs) are introduced into a biological solution, layers of biomolecules form on their surface, creating a corona. Understanding how the structure of the protein evolves into the corona is essential for evaluating the…