相关论文: Interpreting NMR dynamic parameters via the separa…
Nuclear magnetic resonance (NMR) is sensitive to dynamics on a wide range of correlation times. Recently, we have shown that analysis of relaxation rates via fitting to a correlation function with a small number of exponential terms could…
Nuclear Magnetic Resonance (NMR) is a tool of choice to characterize molecular motions. In biological macromolecules, pico- to nano-second motions, in particular, can be probed by nuclear spin relaxation rates which depend on the time…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
Nuclear magnetic relaxation is widely used to probe protein dynamics. For decades, most analyses of relaxation in proteins have relied successfully on the model-free approach, forgoing mechanistic descriptions of motions. Model-free types…
Nuclear magnetic resonance (NMR) has enormous applications. Two-dimensional NMR is an essential technique to characterize correlations between nuclei and, hence, molecule structures. Towards the ultimate goal of single-molecule NMR,…
A model linking the molecular-scale dynamics of fluids confined to nano-pores to nuclear magnetic resonance (NMR) relaxation rates is proposed. The model is fit to experimental NMR dispersions for water and oil in an oil shale assuming that…
Traditional theories of the NMR autocorrelation function for intramolecular dipole pairs assume single-exponential decay, yet the calculated autocorrelation of realistic systems display a rich, multi-exponential behavior resulting in…
Molecular dynamics calculations and optical spectroscopy measurements of weakly active infrared modes are reported. The results are qualitatively understood in terms of the "motional diminishing" of IR lines, a process analogous to the…
This paper employs the general time-space fractional diffusion equation to derive correlation time function for analyzing nuclear magnetic resonance (NMR) relaxation. Both the anomalous rotational and translational diffusion are treated.…
The paper describes the multiple rotating frame technique for designing modulated rf-fields, that perform broadband heteronuclear decoupling in solution NMR spectroscopy. The decoupling is understood by performing a sequence of coordinate…
The general scheme for the treatment of relaxation processes and temporal autocorrelations of dynamical variables for many particle systems is presented in framework of the recurrence relations approach. The time autocorrelation functions…
Molecular dynamics (MD) simulations are powerful tools for elucidating the macroscopic physical properties of materials from microscopic atomic behaviors. However, the massive, high-dimensional datasets generated by MD simulations pose a…
A molecular understanding of how protein function is related to protein structure will require an ability to understand large conformational changes between multiple states. Unfortunately these states are often separated by high free energy…
In relation to recent experimental data [1], we develop a theory framework for demonstrating the feasibility of detecting sharp Nuclear Magnetic Resonance (NMR) oscillations in a real time ESR data. The procedure is to follow real time…
Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to create extended molecular trajectories can be a…
Monitoring the dynamics processes in combustors is crucial for safe and efficient operations. However, in practice, only limited data can be obtained due to limitations in the measurable quantities, visualization window, and temporal…
Correlation functions are a standard tool for analyzing statistical particle trajectories. Recently, a so called mean back relaxation (MBR) has been introduced, which correlates positions at three time points. The deviation of its long time…
Often, robots are asked to execute primitive movements, whether as a single action or in a series of actions representing a larger, more complex task. These movements can be learned in many ways, but a common one is from demonstrations…
Nuclear magnetic resonance (NMR) is a widely used nondestructive method to study random motion of spin-bearing particles in different systems. In the long-time limit the theoretical description of the NMR experiments is well developed and…
The role of internal motions and molecular geometry on $^1$H NMR relaxation times $T_{1,2}$ in hydrocarbons is investigated using MD (molecular dynamics) simulations of the autocorrelation functions for in{\it tra}molecular $G_R(t)$ and…