相关论文: Proton Dynamics in Protein Mass Spectrometry
The design and capability of a novel time-of-flight secondary ion mass spectrometry electrospray propulsion diagnostic is presented to investigate secondary species emission from surface impingement of high-velocity, energetic molecular ion…
The structure of proteins is essential for its function. The determination of protein structures is possible by experimental or predicted by computational methods, but also a combination of both approaches is possible. Here, first an…
Protein dynamics form a critical bridge between protein structure and function, yet the impact of evolution on ultrafast processes inside proteins remains enigmatic. This study delves deep into nanosecond-scale protein dynamics of a…
Protein motions occur on multiple time and distance scales. Large-scale motions of protein tertiary-structure elements, i.e. domains, are particularly intriguing as they are essential for the catalytic activity of many enzymes and for the…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
The solid acids CsH$_2$PO$_4$ and Cs$_7$(H$_4$PO$_4$)(H$_2$PO$_4$)$_8$ pose significant challenges for the simulation of proton transport phenomena. In this work, we use the recently developed machine-learned force field (MLFF) MACE to…
The ultrafast nonadiabatic internal conversion in azomethane is explored by the on-the-fly trajectory surface-hopping simulations of photoinduced dynamics and femtosecond transient absorption (TA) pump-probe (PP) spectra at three…
We use particle-in-cell (PIC) simulations to study the effects of variations of the incoming 400 GeV proton bunch parameters on the amplitude and phase of the wakefields resulting from a seeded self-modulation (SSM) process. We find that…
The use of beta-solenoid proteins as functionalizable, nanoscale, self-assembling molecular building blocks may have many applications, including templating the growth of wires or higher-dimensional structures. By understanding their…
The native structures of proteins, except for notable exceptions of intrinsically disordered proteins, in general take their most stable conformation in the physiological condition to maintain their structural framework so that their…
Dynamic properties of molecular motors that fuel their motion by actively interacting with underlying molecular tracks are studied theoretically via discrete-state stochastic ``burnt-bridge'' models. The transport of the particles is viewed…
Posttranslational modifications (PTMs) are an integral component to how cells respond to perturbation. While experimental advances have enabled improved PTM identification capabilities, the same throughput for characterizing how structural…
Rapidity-dependent transverse momentum spectra of negatively charged pions measured at different rapidities in proton-proton collisions at the Super Proton Synchrotron (SPS) at various energies within its Beam Energy Scan (BES) program are…
We study the dynamics of protein folding via statistical energy-landscape theory. In particular, we concentrate on the local-connectivity case with the folding progress described by the fraction of native conformations. We obtain…
Predicting protein stability changes induced by single-point mutations has been a persistent challenge over the years, attracting immense interest from numerous researchers. The ability to precisely predict protein thermostability is…
Electron transfer (ET) through proteins, a fundamental element of many biochemical reactions, has been studied intensively in solution. We report the results of electron transport (ETp) measurements across proteins, sandwiched between two…
Significant progress was made in recent years in the understanding of the proton spin kinetics in polymer melts. Generally, the proton spin kinetics is determined by intramolecular and intermolecular magnetic dipole-dipole contributions of…
A numerical study of suspension plasma spraying (SPS) is presented in the current work. The liquid suspension jet is replaced with a train of droplets containing the suspension particles injected into the plasma flow. Atomization,…
While all the information required for the folding of a protein is contained in its amino acid sequence, one has not yet learned how to extract this information to predict the three--dimensional, biologically active, native conformation of…
Numerical modeling of proton exchange membrane fuel cells is at the verge of becoming predictive. A crucial requisite for this, though, is that material properties of the membrane-electrode assembly and their functional dependence on the…